2-{1-[(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexyl}acetic acid

• ChemBase ID: 218563
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C25H29NO6/c1-15-13-31-20-11-21-19(10-18(15)20)16(2)17(24(30)32-21)6-7-22(27)26-14-25(12-23(28)29)8-4-3-5-9-25/h10-11,13H,3-9,12,14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: CSEPBLNLFGHQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexyl}acetic acid
• IUPAC Traditional name: {1-[(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexyl}acetic acid

Database IDs

• PubChem SID: 164274473
• PubChem CID: 16408520

CALCULATED PROPERTIES

• Acid pKa: 4.5717125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7774367
• LogD (pH = 7.4): 1.0029483
• Log P: 3.7530894
• Molar Refractivity: 118.0658 cm^3
• Polarizability: 46.77856 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds