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

• ChemBase ID: 204094
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)c2)C)c1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H29NO6/c1-4-5-11-22(27(31)32)29-25(30)13-12-19-16(2)20-14-21-24(15-23(20)35-28(19)33)34-17(3)26(21)18-9-7-6-8-10-18/h6-10,14-15,22H,4-5,11-13H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: LWNFZRHEJRSYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260004
• PubChem CID: 3470500

CALCULATED PROPERTIES

• Acid pKa: 3.58712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0204396
• LogD (pH = 7.4): 1.5807494
• Log P: 4.9282513
• Molar Refractivity: 131.2055 cm^3
• Polarizability: 52.9213 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds