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

• ChemBase ID: 199719
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H27NO6/c1-3-4-10-22(26(30)31)28-25(29)12-11-18-16(2)19-13-20-21(17-8-6-5-7-9-17)15-33-23(20)14-24(19)34-27(18)32/h5-9,13-15,22H,3-4,10-12H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: MJAALYDNOUBWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255629
• PubChem CID: 3562900

CALCULATED PROPERTIES

• Acid pKa: 3.586698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8204715
• LogD (pH = 7.4): 1.3810438
• Log P: 4.7286897
• Molar Refractivity: 126.0558 cm^3
• Polarizability: 51.158276 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