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

• ChemBase ID: 200657
• Molecular Formular: C22H14O4
• Molecular Mass: 342.34416
• Monoisotopic Mass: 342.08920893
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C22H14O4/c23-21-18-12-11-17(25-22(24)16-9-5-2-6-10-16)14-19(18)26-20(21)13-15-7-3-1-4-8-15/h1-14H/b20-13-
• InChIKey: PWITVBRFSDZGKB-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256567
• PubChem CID: 1758509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.86371
• LogD (pH = 7.4): 4.86371
• Log P: 4.86371
• Molar Refractivity: 98.8492 cm^3
• Polarizability: 37.42057 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds