(1Z)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 185931
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/c2c(cc(c(c2)OC)OC)CC(=O)O1
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\OC(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H20O6/c1-22-15-6-5-12(8-17(15)23-2)7-16-14-11-19(25-4)18(24-3)9-13(14)10-20(21)26-16/h5-9,11H,10H2,1-4H3/b16-7-
• InChIKey: UWXVVBTXJHDMFB-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: (1Z)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-4H-2-benzopyran-3-one

Database IDs

• PubChem SID: 164241841
• PubChem CID: 1043075

CALCULATED PROPERTIES

• Acid pKa: 18.570158
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7007751
• LogD (pH = 7.4): 2.7007751
• Log P: 2.7007751
• Molar Refractivity: 97.0733 cm^3
• Polarizability: 37.298973 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds