(1r,4r)-4-{[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 207316
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2cccc1)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H25NO6/c1-14(22(26)25-13-15-6-8-16(9-7-15)23(27)28)30-17-10-11-19-18-4-2-3-5-20(18)24(29)31-21(19)12-17/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,25,26)(H,27,28)/t14?,15-,16-
• InChIKey: DBFROQUVDRUPBV-KURUOMIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-({6-oxobenzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263226
• PubChem CID: 3830382

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2368374
• LogD (pH = 7.4): 0.5256698
• Log P: 3.568165
• Molar Refractivity: 112.6846 cm^3
• Polarizability: 45.035244 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds