(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase ID: 198441
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C23H16O5/c1-26-17-9-7-16(8-10-17)23(25)27-18-11-12-19-20(14-18)28-21(22(19)24)13-15-5-3-2-4-6-15/h2-14H,1H3/b21-13-
• InChIKey: FXXQGFUXDCGQMZ-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254351
• PubChem CID: 1802380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7060385
• LogD (pH = 7.4): 4.7060385
• Log P: 4.7060385
• Molar Refractivity: 105.3124 cm^3
• Polarizability: 39.935085 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds