CAS 1902955-29-6

1 2D Structure

CAS 1902955-29-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate

2.1.2 InChI

InChI=1S/C13H11F2NO3/c1-18-12-9(13(17)19-2)6-16-11(12)8-4-3-7(14)5-10(8)15/h3-6,16H,1-2H3

2.1.3 InChI Key

DMNUDNHYRCDZDC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(NC=C1C(=O)OC)C2=C(C=C(C=C2)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1902955-29-6

2. Mfcd32689534

3. Methyl 5-(2,4-difluorophenyl)-4-methoxypyrrole-3-carboxylate

4. Fexuprazan Intermediate

5. Schembl18190936

6. C13h11f2no3

7. Bs-45383

8. Sy040379

9. Cs-0104261

10. E80436

11. A933899

12. Methyl5-(2,4-difluorophenyl)-4-methoxy-1h-pyrrole-3-carboxylate

13. 1h-pyrrole-3-carboxylic Acid, 5-(2,4-difluorophenyl)-4-methoxy-, Methyl Ester

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁F₂NO₃
Molecular Weight	267.23 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.3
Heavy Atom Count	19
Formal Charge	0
Complexity	329
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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