6-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 199168
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C21H27NO6/c1-13-15-8-10-17(27-3)14(2)20(15)28-21(26)16(13)9-11-18(23)22-12-6-4-5-7-19(24)25/h8,10H,4-7,9,11-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: XYKAWHZVKFZWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164255078
• PubChem CID: 1754514

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6467988
• LogD (pH = 7.4): -0.11911476
• Log P: 2.7124784
• Molar Refractivity: 104.0194 cm^3
• Polarizability: 40.162132 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds