3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxolane-2,4-dione

• ChemBase ID: 203460
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: C1(C(=O)OCC1=O)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C1C(=O)COC1=O
• InChI: InChI=1S/C14H12O5/c1-18-10-5-2-9(3-6-10)4-7-11(15)13-12(16)8-19-14(13)17/h2-7,13H,8H2,1H3/b7-4+
• InChIKey: GOXNWQRWCMETCV-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxolane-2,4-dione
• IUPAC Traditional name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxolane-2,4-dione

Database IDs

• PubChem SID: 164259370
• PubChem CID: 5856624

CALCULATED PROPERTIES

• Acid pKa: 3.7459352
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7453651
• LogD (pH = 7.4): 0.25778234
• Log P: 2.1117964
• Molar Refractivity: 67.4711 cm^3
• Polarizability: 25.795439 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds