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

• ChemBase ID: 206564
• 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)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc(Cl)c(c2)OC
• InChI: InChI=1S/C19H22ClNO6/c1-11-12-8-14(20)16(26-2)10-15(12)27-19(25)13(11)9-17(22)21-7-5-3-4-6-18(23)24/h8,10H,3-7,9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: VXMBDOPQAJZXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262474
• PubChem CID: 1775978

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3479298
• LogD (pH = 7.4): -0.42384088
• Log P: 2.3585331
• Molar Refractivity: 99.182 cm^3
• Polarizability: 38.509678 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds