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

• ChemBase ID: 217906
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: C1(=Cc2c(OC1C)cccc2)/C=C/C(=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)/C=C/C1=Cc2ccccc2OC1C
• InChI: InChI=1S/C19H16O3/c1-13-14(11-16-5-2-3-8-19(16)22-13)9-10-18(21)15-6-4-7-17(20)12-15/h2-13,20H,1H3/b10-9+
• InChIKey: SKOSFKFNBCGVID-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273816
• PubChem CID: 16407895

CALCULATED PROPERTIES

• Acid pKa: 8.89387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8538723
• LogD (pH = 7.4): 3.8404255
• Log P: 3.8540466
• Molar Refractivity: 87.8539 cm^3
• Polarizability: 33.016083 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