(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 200762
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)22-14-7-8-15-16(10-14)23-17(18(15)20)9-12-3-5-13(21-2)6-4-12/h3-10H,1-2H3/b17-9-
• InChIKey: SPRSMBIGWRQSGU-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC Traditional name: (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164256672
• PubChem CID: 1644229

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.651864
• LogD (pH = 7.4): 2.651864
• Log P: 2.651864
• Molar Refractivity: 84.6419 cm^3
• Polarizability: 32.222378 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds