2,4-dichlorophenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate

• ChemBase ID: 79380
• Molecular Formular: C15H8Cl3NO4
• Molecular Mass: 372.58732
• Monoisotopic Mass: 370.95189078
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)Oc1c(cc(cc1)Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(=O)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H8Cl3NO4/c16-10-2-5-14(13(18)8-10)23-15(20)6-1-9-7-11(19(21)22)3-4-12(9)17/h1-8H
• InChIKey: KWBJNIPJXOSWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: 2,4-dichlorophenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate
• Synonyms: 2,4-dichlorophenyl 3-(2-chloro-5-nitrophenyl)acrylate

Database IDs

• MDL Number: MFCD00098082
• PubChem SID: 162044143
• PubChem CID: 5708537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9253902
• LogD (pH = 7.4): 5.9253902
• Log P: 5.9253902
• Molar Refractivity: 89.3457 cm^3
• Polarizability: 33.682514 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false