6-chloro-3-(2-hydroxypropyl)-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 193413
• Molecular Formular: C14H15ClO4
• Molecular Mass: 282.7195
• Monoisotopic Mass: 282.06588664
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(O)C
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(O)C
• InChI: InChI=1S/C14H15ClO4/c1-7(16)4-10-8(2)9-5-11(15)13(18-3)6-12(9)19-14(10)17/h5-7,16H,4H2,1-3H3
• InChIKey: SLYSKGMTNAMGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2-hydroxypropyl)-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-(2-hydroxypropyl)-7-methoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164249323
• PubChem CID: 3842012

CALCULATED PROPERTIES

• Acid pKa: 15.581659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3491433
• LogD (pH = 7.4): 2.3491433
• Log P: 2.3491433
• Molar Refractivity: 72.4042 cm^3
• Polarizability: 28.129633 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds