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

• ChemBase ID: 201082
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H18O6/c1-15-3-7-18(8-4-15)25(28)30-19-11-12-20-21(14-19)31-22(23(20)26)13-16-5-9-17(10-6-16)24(27)29-2/h3-14H,1-2H3/b22-13-
• InChIKey: ARCHMOJNGPBOPG-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256992
• PubChem CID: 1758985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.380608
• LogD (pH = 7.4): 5.380608
• Log P: 5.380608
• Molar Refractivity: 115.9157 cm^3
• Polarizability: 43.607197 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds