(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 213375
• Molecular Formular: C26H19ClO4
• Molecular Mass: 430.87966
• Monoisotopic Mass: 430.09718677
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1cc(Cl)ccc1)cc2
• Canonical SMILES: Clc1cccc(c1)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C26H19ClO4/c1-16-19(12-18-6-2-3-8-23(18)30-16)13-25-26(28)22-10-9-21(14-24(22)31-25)29-15-17-5-4-7-20(27)11-17/h2-14,16H,15H2,1H3/b25-13-
• InChIKey: KOEWWJHCGXOYSZ-MXAYSNPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164269285
• PubChem CID: 6532973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6404076
• LogD (pH = 7.4): 5.6404076
• Log P: 5.6404076
• Molar Refractivity: 121.9229 cm^3
• Polarizability: 46.312943 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds