(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 202086
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCc1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C25H22O6/c1-27-18-6-4-5-16(11-18)15-30-20-7-9-21-23(14-20)31-24(25(21)26)13-17-12-19(28-2)8-10-22(17)29-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: NRXNEDWIPIVBBZ-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257996
• PubChem CID: 1763067

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2960625
• LogD (pH = 7.4): 4.2960625
• Log P: 4.2960625
• Molar Refractivity: 117.5117 cm^3
• Polarizability: 44.92997 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds