CAS 205448-64-2

1 2D Structure

CAS 205448-64-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate

2.1.2 InChI

InChI=1S/C16H17NO7/c1-16(2)23-14(19)11(15(20)24-16)8-17-9-5-6-10(13(18)22-4)12(7-9)21-3/h5-8,17H,1-4H3

2.1.3 InChI Key

FLQIWMCFHBVQGR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(OC(=O)C(=CNC2=CC(=C(C=C2)C(=O)OC)OC)C(=O)O1)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 205448-64-2

2. Methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate

3. Methyl 4-((2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino)-2-methoxybenzoate

4. Benzoic Acid, 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-2-methoxy-, Methyl Ester

5. Methyl 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-2-methoxybenzoate

6. 4-[(2,2-dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidenemethyl)-amino]-2-methoxy-benzoic Acid Methyl Ester

7. Schembl6004820

8. C16h17no7

9. Flqiwmcfhbvqgr-uhfffaoysa-n

10. Mfcd26395147

11. Ac-33585

12. Ds-19436

13. Cs-0153776

14. C73891

15. A913146

16. 5-((3-methoxy-4-methoxycarbonylanilino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione

17. Methyl4-(((2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)amino)-2-methoxybenzoate

18. 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene)methyl]amino]-2-methoxybenzoic Acid Methyl Ester

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₇NO₇
Molecular Weight	335.31 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	100
Heavy Atom Count	24
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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