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

• ChemBase ID: 181740
• Molecular Formular: C33H27NO4
• Molecular Mass: 501.57178
• Monoisotopic Mass: 501.19400835
• SMILES: n1(c2c(c3c1ccc(c3)C(=O)/C=C/c1ccc(cc1)OC)cc(C(=O)/C=C/c1ccc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)c1cc(ccc1n2C)C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C33H27NO4/c1-34-30-16-10-24(32(35)18-8-22-4-12-26(37-2)13-5-22)20-28(30)29-21-25(11-17-31(29)34)33(36)19-9-23-6-14-27(38-3)15-7-23/h4-21H,1-3H3/b18-8+,19-9+
• InChIKey: HWDROYVWHKGIOZ-GCBPPVMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237650
• PubChem CID: 6156651

CALCULATED PROPERTIES

• Acid pKa: 16.589264
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.8333783
• LogD (pH = 7.4): 6.8333783
• Log P: 6.8333783
• Molar Refractivity: 152.9333 cm^3
• Polarizability: 59.953945 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds