(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 201930
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C20H18O4/c1-12(2)15-6-4-14(5-7-15)10-19-20(22)17-9-8-16(23-13(3)21)11-18(17)24-19/h4-12H,1-3H3/b19-10-
• InChIKey: NXFOYRLLQACSBO-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164257840
• PubChem CID: 909014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0545444
• LogD (pH = 7.4): 4.0545444
• Log P: 4.0545444
• Molar Refractivity: 92.3695 cm^3
• Polarizability: 35.13939 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