4-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 207821
• Molecular Formular: C28H39NO6
• Molecular Mass: 485.61236
• Monoisotopic Mass: 485.27773797
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC[C@H]1CCC(C(=O)O)CC1)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)NC[C@@H]1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C28H39NO6/c1-5-6-7-8-9-23-17(2)22-14-15-24(18(3)25(22)35-28(23)33)34-19(4)26(30)29-16-20-10-12-21(13-11-20)27(31)32/h14-15,19-21H,5-13,16H2,1-4H3,(H,29,30)(H,31,32)/t19?,20-,21?
• InChIKey: UGEYFXNCYJMMDU-HMJMDYIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263731
• PubChem CID: 4833687

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5260797
• LogD (pH = 7.4): 2.8149118
• Log P: 5.857407
• Molar Refractivity: 133.9794 cm^3
• Polarizability: 52.292683 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds