3-[2,2-dichloro-1-(morpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea

• ChemBase ID: 81323
• Molecular Formular: C19H17Cl4N3O3
• Molecular Mass: 477.16858
• Monoisotopic Mass: 475.00240214
• SMILES: N(=C(\N1CCOCC1)/C(Cl)Cl)/C(=O)Nc1c(cccc1)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)/N=C(/N1CCOCC1)\C(Cl)Cl
• InChI: InChI=1S/C19H17Cl4N3O3/c20-12-5-6-15(13(21)11-12)29-16-4-2-1-3-14(16)24-19(27)25-18(17(22)23)26-7-9-28-10-8-26/h1-6,11,17H,7-10H2,(H,24,27)
• InChIKey: HDXAEXPHEPAIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-dichloro-1-(morpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• IUPAC Traditional name: 3-[2,2-dichloro-1-(morpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• Synonyms: N-(2,2-dichloro-1-morpholinoethylidene)-N'-[2-(2,4-dichlorophenoxy)phenyl]urea

Database IDs

• MDL Number: MFCD00104028
• PubChem SID: 162068442
• PubChem CID: 6066270

CALCULATED PROPERTIES

• Log P: 4.7947335
• Molar Refractivity: 116.1128 cm^3
• Polarizability: 44.1683 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.815523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7947135
• LogD (pH = 7.4): 4.793152