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

• ChemBase ID: 187121
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)CCCC3
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H22O5/c1-14-20(27-13-15-7-9-16(10-8-15)22(24)26-2)12-11-18-17-5-3-4-6-19(17)23(25)28-21(14)18/h7-12H,3-6,13H2,1-2H3
• InChIKey: NEXIELMRTIOMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243031
• PubChem CID: 1184335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9874163
• LogD (pH = 7.4): 4.9874163
• Log P: 4.9874163
• Molar Refractivity: 105.7298 cm^3
• Polarizability: 40.626938 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds