2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 203975
• Molecular Formular: C19H22ClNO6
• Molecular Mass: 395.83408
• Monoisotopic Mass: 395.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C19H22ClNO6/c1-4-5-6-14(18(23)24)21-17(22)8-12-10(2)11-7-13(20)16(26-3)9-15(11)27-19(12)25/h7,9,14H,4-6,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: BQSLATADEQKSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164259885
• PubChem CID: 3456935

CALCULATED PROPERTIES

• Acid pKa: 3.419306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8550423
• LogD (pH = 7.4): -0.4738086
• Log P: 2.9241457
• Molar Refractivity: 98.7455 cm^3
• Polarizability: 38.509678 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds