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

• ChemBase ID: 208007
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCc1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C26H20O5/c1-28-20-7-4-5-17(12-20)15-29-21-9-10-22-24(14-21)31-25(26(22)27)13-18-11-19-6-2-3-8-23(19)30-16-18/h2-14H,15-16H2,1H3/b25-13-
• InChIKey: KOBRNOOUUSRDNA-MXAYSNPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263917
• PubChem CID: 1782180

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4621167
• LogD (pH = 7.4): 4.4621167
• Log P: 4.4621167
• Molar Refractivity: 119.1625 cm^3
• Polarizability: 45.128624 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds