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

• ChemBase ID: 202100
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C17H12O4/c1-11(18)20-13-7-8-14-15(10-13)21-16(17(14)19)9-12-5-3-2-4-6-12/h2-10H,1H3/b16-9-
• InChIKey: RKJSDWLJODRWRE-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258010
• PubChem CID: 1763126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8095353
• LogD (pH = 7.4): 2.8095353
• Log P: 2.8095353
• Molar Refractivity: 78.1787 cm^3
• Polarizability: 29.695517 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds