4-chlorophenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate

• ChemBase ID: 79379
• Molecular Formular: C15H9Cl2NO4
• Molecular Mass: 338.14226
• Monoisotopic Mass: 336.99086313
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)Oc1ccc(cc1)Cl)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)Cl)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H9Cl2NO4/c16-11-2-5-13(6-3-11)22-15(19)8-1-10-9-12(18(20)21)4-7-14(10)17/h1-9H
• InChIKey: WEXXBEGRCVKUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00098321
• PubChem SID: 162044142
• PubChem CID: 5708536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.321346
• LogD (pH = 7.4): 5.321346
• Log P: 5.321346
• Molar Refractivity: 84.5409 cm^3
• Polarizability: 31.715956 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false