6-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]hexanoic acid

• ChemBase ID: 200318
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCCCCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C22H27NO6/c1-13-11-17(20-15-7-6-8-16(15)22(27)29-18(20)12-13)28-14(2)21(26)23-10-5-3-4-9-19(24)25/h11-12,14H,3-10H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: MMALLEVOGHZDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164256228
• PubChem CID: 4254824

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8596051
• LogD (pH = 7.4): 0.14284964
• Log P: 3.171173
• Molar Refractivity: 106.5293 cm^3
• Polarizability: 41.277256 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds