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

• ChemBase ID: 228012
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)/C=C/1\C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1coc3c(c1=O)cc(cc3)C)/C2=O
• InChI: InChI=1S/C22H18O5/c1-12-4-5-18-17(6-12)22(24)15(11-27-18)8-14-7-13-9-19(25-2)20(26-3)10-16(13)21(14)23/h4-6,8-11H,7H2,1-3H3/b14-8-
• InChIKey: AFNAFCPPWZTVSU-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283922
• PubChem CID: 71755131

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5847454
• LogD (pH = 7.4): 3.5847454
• Log P: 3.5847454
• Molar Refractivity: 102.3857 cm^3
• Polarizability: 38.450996 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds