[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate

C27H12Cl2F6N2O5 — CID 53234258

About [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate

[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 53234258) has the molecular formula C27H12Cl2F6N2O5 and a molecular weight of 629.30 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

• Compound Name: [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate
• PubChem CID: 53234258
• Molecular Formula: C27H12Cl2F6N2O5
• Molecular Weight: 629.30 g/mol
• Exact Mass: 628.00
• IUPAC Name: [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate
• SMILES: O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cc(F)c(Cl)cc1Cl
• InChI: InChI=1S/C27H12Cl2F6N2O5/c28-19-11-20(29)22(32)10-16(19)26(39)42-24-6-1-12(15-4-2-13(30)8-21(15)31)7-17(24)25(38)36-14-3-5-23(37(40)41)18(9-14)27(33,34)35/h1-11H,(H,36,38)
• InChIKey: KFCJBIFWKZIVOL-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.30
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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] 2,4-dichloro-5-fluorobenzoate?

The IUPAC name of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate (CID 53234258) is [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate.

What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate?

The canonical SMILES for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate is O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cc(F)c(Cl)cc1Cl.

What is the InChIKey of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate?

The InChIKey is KFCJBIFWKZIVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12Cl2F6N2O5/c28-19-11-20(29)22(32)10-16(19)26(39)42-24-6-1-12(15-4-2-13(30)8-21(15)31)7-17(24)25(38)36-14-3-5-23(37(40)41)18(9-14)27(33,34)35/h1-11H,(H,36,38).

What are the key properties of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate?

[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 629.30 g/mol, XLogP of 8.48, 6 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] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 53234258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).