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

• ChemBase ID: 202158
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(c1)OC)/C2=O
• InChI: InChI=1S/C24H18O6/c1-27-17-8-6-16(7-9-17)24(26)29-19-10-11-20-21(14-19)30-22(23(20)25)13-15-4-3-5-18(12-15)28-2/h3-14H,1-2H3/b22-13-
• InChIKey: PQWXBXHBFJUDCU-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258068
• PubChem CID: 1763354

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.548367
• LogD (pH = 7.4): 4.548367
• Log P: 4.548367
• Molar Refractivity: 111.7756 cm^3
• Polarizability: 42.45757 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds