(2Z)-2-(2H-chromen-3-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227931
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: C\1(=C/C2=Cc3c(OC2)cccc3)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C21H18O4/c1-23-19-10-15-9-16(21(22)17(15)11-20(19)24-2)8-13-7-14-5-3-4-6-18(14)25-12-13/h3-8,10-11H,9,12H2,1-2H3/b16-8-
• InChIKey: NGHPXBIVCVVEGH-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one

Database IDs

• PubChem SID: 164283841
• PubChem CID: 71755051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4263716
• LogD (pH = 7.4): 3.4263716
• Log P: 3.4263716
• Molar Refractivity: 97.3757 cm^3
• Polarizability: 36.706432 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds