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

• ChemBase ID: 201565
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C19H16O4/c1-12(2)19(21)22-14-8-9-15-16(11-14)23-17(18(15)20)10-13-6-4-3-5-7-13/h3-12H,1-2H3/b17-10-
• InChIKey: KQJZLJALIFJYAH-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257475
• PubChem CID: 1760398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.053057
• LogD (pH = 7.4): 4.053057
• Log P: 4.053057
• Molar Refractivity: 87.3801 cm^3
• Polarizability: 33.377 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