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

• ChemBase ID: 208845
• Molecular Formular: C27H20O6
• Molecular Mass: 440.4441
• Monoisotopic Mass: 440.12598836
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C27H20O6/c1-30-20-8-6-18(7-9-20)23(28)16-31-21-10-11-22-25(14-21)33-26(27(22)29)13-17-12-19-4-2-3-5-24(19)32-15-17/h2-14H,15-16H2,1H3/b26-13-
• InChIKey: ZLGMGRWGVAGWSH-ZMFRSBBQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264755
• PubChem CID: 1807691

CALCULATED PROPERTIES

• Acid pKa: 16.851473
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9698658
• LogD (pH = 7.4): 3.9698658
• Log P: 3.9698658
• Molar Refractivity: 124.4516 cm^3
• Polarizability: 47.025295 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds