3-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-4H-chromen-4-one

• ChemBase ID: 227800
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c(=O)c2c(oc1)cccc2)/C=C/1\C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1coc3c(c1=O)cccc3)/C2=O
• InChI: InChI=1S/C21H16O5/c1-24-18-9-12-7-13(20(22)16(12)10-19(18)25-2)8-14-11-26-17-6-4-3-5-15(17)21(14)23/h3-6,8-11H,7H2,1-2H3/b13-8-
• InChIKey: UIEDPUZATAVODR-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(2Z)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}chromen-4-one

Database IDs

• PubChem SID: 164283710
• PubChem CID: 71754920

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0713239
• LogD (pH = 7.4): 3.0713239
• Log P: 3.0713239
• Molar Refractivity: 97.3445 cm^3
• Polarizability: 36.688446 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds