(2E)-1-(3-hydroxyphenyl)-3-(6-methoxyquinolin-2-yl)prop-2-en-1-one

• ChemBase ID: 218022
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: n1c2c(cc(cc2)OC)ccc1/C=C/C(=O)c1cc(O)ccc1
• Canonical SMILES: COc1ccc2c(c1)ccc(n2)/C=C/C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3/b10-7+
• InChIKey: MLQOZCDXMDWHLW-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-hydroxyphenyl)-3-(6-methoxyquinolin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-hydroxyphenyl)-3-(6-methoxyquinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164273932
• PubChem CID: 16408006

CALCULATED PROPERTIES

• Acid pKa: 8.893334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.808077
• LogD (pH = 7.4): 3.8066115
• Log P: 3.8204045
• Molar Refractivity: 88.7953 cm^3
• Polarizability: 35.091736 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds