(2Z)-2-(2H-chromen-3-ylmethylidene)-6-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210831
• Molecular Formular: C26H20O4
• Molecular Mass: 396.4346
• Monoisotopic Mass: 396.13615912
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCc1ccc(cc1)C)cc2
• Canonical SMILES: Cc1ccc(cc1)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C26H20O4/c1-17-6-8-18(9-7-17)15-28-21-10-11-22-24(14-21)30-25(26(22)27)13-19-12-20-4-2-3-5-23(20)29-16-19/h2-14H,15-16H2,1H3/b25-13-
• InChIKey: NVHSOTZVJOAZGX-MXAYSNPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266741
• PubChem CID: 1794323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.133209
• LogD (pH = 7.4): 5.133209
• Log P: 5.133209
• Molar Refractivity: 117.7405 cm^3
• Polarizability: 44.385628 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