2-[1-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexyl]acetic acid

• ChemBase ID: 217681
• Molecular Formular: C22H29NO7
• Molecular Mass: 419.46816
• Monoisotopic Mass: 419.19440227
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC1(CC(=O)O)CCCCC1)(C)C
• Canonical SMILES: O=C(NCC1(CCCCC1)CC(=O)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H29NO7/c1-21(2)10-16(25)20-15(24)8-14(9-17(20)30-21)29-12-18(26)23-13-22(11-19(27)28)6-4-3-5-7-22/h8-9,24H,3-7,10-13H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: UQOVIMOWIFBSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexyl]acetic acid

Database IDs

• PubChem SID: 164273591
• PubChem CID: 16407679

CALCULATED PROPERTIES

• Acid pKa: 4.1053224
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3001251
• LogD (pH = 7.4): -0.38821447
• Log P: 2.7088068
• Molar Refractivity: 107.7784 cm^3
• Polarizability: 42.161118 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds