4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoic acid

• ChemBase ID: 187074
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(OCc2ccc(cc2)C(=O)O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H20O5/c1-13-10-18(26-12-14-6-8-15(9-7-14)21(23)24)20-16-4-2-3-5-17(16)22(25)27-19(20)11-13/h6-11H,2-5,12H2,1H3,(H,23,24)
• InChIKey: DIQWHKHXYFHASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoic acid
• IUPAC Traditional name: 4-[({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoic acid

Database IDs

• PubChem SID: 164242984
• PubChem CID: 4309808

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.192436
• LogD (pH = 7.4): 1.5197022
• Log P: 4.6415224
• Molar Refractivity: 100.9607 cm^3
• Polarizability: 38.53629 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds