(2E)-3-(2,4-dimethoxyphenyl)-1-{6-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-9-methyl-9H-carbazol-3-yl}prop-2-en-1-one

• ChemBase ID: 184809
• Molecular Formular: C35H31NO6
• Molecular Mass: 561.62374
• Monoisotopic Mass: 561.21513772
• SMILES: n1(c2c(c3c1ccc(c3)C(=O)/C=C/c1c(cc(cc1)OC)OC)cc(C(=O)/C=C/c1c(cc(cc1)OC)OC)cc2)C
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1ccc2c(c1)c1cc(ccc1n2C)C(=O)/C=C/c1ccc(cc1OC)OC
• InChI: InChI=1S/C35H31NO6/c1-36-30-14-8-24(32(37)16-10-22-6-12-26(39-2)20-34(22)41-4)18-28(30)29-19-25(9-15-31(29)36)33(38)17-11-23-7-13-27(40-3)21-35(23)42-5/h6-21H,1-5H3/b16-10+,17-11+
• InChIKey: TUPGIRHXUASQPC-OTYYAQKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-dimethoxyphenyl)-1-{6-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-9-methyl-9H-carbazol-3-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2,4-dimethoxyphenyl)-1-{6-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-9-methylcarbazol-3-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164240719
• PubChem CID: 5927118

CALCULATED PROPERTIES

• Acid pKa: 16.056366
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.518036
• LogD (pH = 7.4): 6.518036
• Log P: 6.518036
• Molar Refractivity: 165.8597 cm^3
• Polarizability: 64.92121 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds