(2E)-3-(2H-chromen-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 218483
• Molecular Formular: C18H14O3
• Molecular Mass: 278.30196
• Monoisotopic Mass: 278.09429431
• SMILES: C1=C(/C=C/C(=O)c2cc(O)ccc2)COc2c1cccc2
• Canonical SMILES: Oc1cccc(c1)C(=O)/C=C/C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C18H14O3/c19-16-6-3-5-14(11-16)17(20)9-8-13-10-15-4-1-2-7-18(15)21-12-13/h1-11,19H,12H2/b9-8+
• InChIKey: JYFUKVJDNKXALS-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-chromen-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2H-chromen-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164274393
• PubChem CID: 16408445

CALCULATED PROPERTIES

• Acid pKa: 8.893874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4372973
• LogD (pH = 7.4): 3.4238508
• Log P: 3.4374716
• Molar Refractivity: 83.4351 cm^3
• Polarizability: 31.17181 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds