(2E)-3-(3-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 196610
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=C\c1cc(O)ccc1)/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cccc(c1)O
• InChI: InChI=1S/C16H14O3/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11,17H,1H3/b10-5+
• InChIKey: UTIGWEHMQWYSCZ-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164252520
• PubChem CID: 5813585

CALCULATED PROPERTIES

• Acid pKa: 9.405767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4290352
• LogD (pH = 7.4): 3.4248493
• Log P: 3.4290888
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 28.45356 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds