1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoate

2.1.2 InChI

InChI=1S/C18H20O3/c1-13-9-10-17(20-2)16(11-13)15(12-18(19)21-3)14-7-5-4-6-8-14/h4-11,15H,12H2,1-3H3

2.1.3 InChI Key

BJQJPTJDNINOMT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)OC)C(CC(=O)OC)C2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 124937-62-8

2. Methyl 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoate

3. 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic Acid Methyl Ester

4. 2-methoxy-5-methyl-beta-phenylbenzenepropanoic Acid Methyl Ester

5. Methyl 3-(2-methoxy-5-methyl-phenyl)-3-phenyl-propanoate

6. Methyl3-(2-methoxy-5-methylphenyl)-3-phenylpropionate

7. Schembl2789512

8. Dtxsid20462767

9. Bcp07580

10. Akos015914490

11. Ft-0648921

12. 937m628

13. A805326

14. 2-methoxy-5-methyl-b-phenylbenzenepropanoic Acid Methyl Ester

15. Methyl (3rs)-3-(2-methoxy-5-methylphenyl)-3-phenylpropanoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀O₃
Molecular Weight	284.3 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	284.14124450 g/mol
Monoisotopic Mass	284.14124450 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 124937-62-8