ethyl 3-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-hydroxyphenyl)propanoate

• ChemBase ID: 78734
• Molecular Formular: C18H17Cl2NO4
• Molecular Mass: 382.23788
• Monoisotopic Mass: 381.05346339
• SMILES: N(=C\c1cc(cc(c1O)Cl)Cl)/c1c(ccc(c1)CCC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CCc1ccc(c(c1)/N=C/c1cc(Cl)cc(c1O)Cl)O
• InChI: InChI=1S/C18H17Cl2NO4/c1-2-25-17(23)6-4-11-3-5-16(22)15(7-11)21-10-12-8-13(19)9-14(20)18(12)24/h3,5,7-10,22,24H,2,4,6H2,1H3
• InChIKey: VMDBHEUZCAPPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-hydroxyphenyl)propanoate
• Synonyms: ethyl 3-{3-[(3,5-dichloro-2-hydroxybenzylidene)amino]-4-hydroxyphenyl}propanoate

Database IDs

• MDL Number: MFCD00115635
• PubChem SID: 162043497
• PubChem CID: 44118871

CALCULATED PROPERTIES

• Acid pKa: 6.8008757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.012421
• LogD (pH = 7.4): 4.3054304
• Log P: 5.0334845
• Molar Refractivity: 100.3853 cm^3
• Polarizability: 37.462986 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false