[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate

C28H16ClF5N2O5 — CID 53415368

About [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate

[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate (PubChem CID 53415368) has the molecular formula C28H16ClF5N2O5 and a molecular weight of 590.89 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate.

Molecular Properties

• Compound Name: [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate
• PubChem CID: 53415368
• Molecular Formula: C28H16ClF5N2O5
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.07
• IUPAC Name: [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate
• SMILES: O=C(Cc1ccccc1Cl)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
• InChI: InChI=1S/C28H16ClF5N2O5/c29-22-4-2-1-3-16(22)12-26(37)41-25-10-5-15(19-8-6-17(30)13-23(19)31)11-20(25)27(38)35-18-7-9-24(36(39)40)21(14-18)28(32,33)34/h1-11,13-14H,12H2,(H,35,38)
• InChIKey: DWTILZUCBHAZNY-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate?

The IUPAC name of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate (CID 53415368) is [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate.

What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate?

The canonical SMILES for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate is O=C(Cc1ccccc1Cl)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.

What is the InChIKey of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate?

The InChIKey is DWTILZUCBHAZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF5N2O5/c29-22-4-2-1-3-16(22)12-26(37)41-25-10-5-15(19-8-6-17(30)13-23(19)31)11-20(25)27(38)35-18-7-9-24(36(39)40)21(14-18)28(32,33)34/h1-11,13-14H,12H2,(H,35,38).

What are the key properties of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate?

[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate has a molecular weight of 590.89 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 53415368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).