5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl furan-2-carboxylate

• ChemBase ID: 192623
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c1(c(C(=O)/C=C/c2ccc(cc2)C)ccc(c1)OC)OC(=O)c1occc1
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccco1)C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C22H18O5/c1-15-5-7-16(8-6-15)9-12-19(23)18-11-10-17(25-2)14-21(18)27-22(24)20-4-3-13-26-20/h3-14H,1-2H3/b12-9+
• InChIKey: RIVHYFBMPYINKK-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl furan-2-carboxylate
• IUPAC Traditional name: 5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl furan-2-carboxylate

Database IDs

• PubChem SID: 164248533
• PubChem CID: 5734772

CALCULATED PROPERTIES

• Acid pKa: 16.555138
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9677577
• LogD (pH = 7.4): 4.9677577
• Log P: 4.9677577
• Molar Refractivity: 102.5752 cm^3
• Polarizability: 38.63727 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds