2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl furan-2-carboxylate

• ChemBase ID: 191922
• Molecular Formular: C23H20O7
• Molecular Mass: 408.4007
• Monoisotopic Mass: 408.12090298
• SMILES: c1(c(C(=O)/C=C/c2cc(c(cc2)OC)OC)ccc(c1)OC)OC(=O)c1occc1
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccco1)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H20O7/c1-26-16-8-9-17(21(14-16)30-23(25)20-5-4-12-29-20)18(24)10-6-15-7-11-19(27-2)22(13-15)28-3/h4-14H,1-3H3/b10-6+
• InChIKey: KGWXQRCPVCWPMK-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl furan-2-carboxylate
• IUPAC Traditional name: 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl furan-2-carboxylate

Database IDs

• PubChem SID: 164247832
• PubChem CID: 5734990

CALCULATED PROPERTIES

• Acid pKa: 16.460442
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1389937
• LogD (pH = 7.4): 4.1389937
• Log P: 4.1389937
• Molar Refractivity: 110.4604 cm^3
• Polarizability: 41.937218 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds