methyl 2-(9H-xanthene-9-amido)benzoate

• ChemBase ID: 190558
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: C(=O)(C1c2c(Oc3c1cccc3)cccc2)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C22H17NO4/c1-26-22(25)14-8-2-5-11-17(14)23-21(24)20-15-9-3-6-12-18(15)27-19-13-7-4-10-16(19)20/h2-13,20H,1H3,(H,23,24)
• InChIKey: RLLNZZKAYUUIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(9H-xanthene-9-amido)benzoate
• IUPAC Traditional name: methyl 2-(9H-xanthene-9-amido)benzoate

Database IDs

• PubChem SID: 164246468
• PubChem CID: 1273257

CALCULATED PROPERTIES

• Acid pKa: 12.026039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9026046
• LogD (pH = 7.4): 4.902595
• Log P: 4.9026046
• Molar Refractivity: 102.5205 cm^3
• Polarizability: 38.81096 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds