(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200987
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C18H16O5/c1-20-12-5-6-13-15(10-12)23-17(18(13)19)9-11-4-7-14(21-2)16(8-11)22-3/h4-10H,1-3H3/b17-9-
• InChIKey: WWJKCKWDKHRFIB-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256897
• PubChem CID: 1806151

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7292604
• LogD (pH = 7.4): 2.7292604
• Log P: 2.7292604
• Molar Refractivity: 86.4359 cm^3
• Polarizability: 32.829514 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds