4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate

• ChemBase ID: 196705
• Molecular Formular: C23H20O6S
• Molecular Mass: 424.4663
• Monoisotopic Mass: 424.09805936
• SMILES: C(=O)(c1sccc1)Oc1ccc(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)OC(=O)c2cccs2)cc(c1OC)OC
• InChI: InChI=1S/C23H20O6S/c1-26-19-13-15(14-20(27-2)22(19)28-3)6-11-18(24)16-7-9-17(10-8-16)29-23(25)21-5-4-12-30-21/h4-14H,1-3H3/b11-6+
• InChIKey: VRCZZXMSNRWHFI-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate
• IUPAC Traditional name: 4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164252615
• PubChem CID: 5928793

CALCULATED PROPERTIES

• Acid pKa: 16.845644
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.991628
• LogD (pH = 7.4): 4.991628
• Log P: 4.991628
• Molar Refractivity: 114.9594 cm^3
• Polarizability: 43.732388 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds