1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea

• ChemBase ID: 5597
• Molecular Formular: C15H12ClFN2O4
• Molecular Mass: 338.7181832
• Monoisotopic Mass: 338.04696277
• SMILES: COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O
• InChI: InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
• InChIKey: RFOBTYLRURSVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea
• IUPAC Traditional name: 1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea
• Synonyms: N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

Database IDs

• PubChem SID: 160969025; 99444439
• PubChem CID: 9547901

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1890197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.996813
• LogD (pH = 7.4): 2.593273
• Log P: 3.0057034
• Molar Refractivity: 83.2994 cm^3
• Polarizability: 30.656744 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -4.48
• Solubility (Water): 1.13e-02 g/l

DETAILS

DrugBank - DB07968

Drug information: experimental