6-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid

• ChemBase ID: 204917
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCCCCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCCCCC(=O)O
• InChI: InChI=1S/C28H29NO6/c1-17-20(12-13-25(30)29-14-8-4-7-11-26(31)32)28(33)35-23-16-24-22(15-21(17)23)27(18(2)34-24)19-9-5-3-6-10-19/h3,5-6,9-10,15-16H,4,7-8,11-14H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: PQMRWCWEEYKBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid
• IUPAC Traditional name: 6-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)hexanoic acid

Database IDs

• PubChem SID: 164260827
• PubChem CID: 1771365

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2969587
• LogD (pH = 7.4): 1.5310452
• Log P: 4.3626385
• Molar Refractivity: 131.642 cm^3
• Polarizability: 52.9213 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds