[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate

C29H19F5N2O6 — CID 53234257

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

[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate (PubChem CID 53234257) has the molecular formula C29H19F5N2O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate.

Molecular Properties

• Compound Name: [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate
• PubChem CID: 53234257
• Molecular Formula: C29H19F5N2O6
• Molecular Weight: 586.47 g/mol
• Exact Mass: 586.12
• IUPAC Name: [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate
• SMILES: COc1ccc(C)c(C(=O)Oc2ccc(-c3ccc(F)cc3F)cc2C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H19F5N2O6/c1-15-3-7-19(41-2)14-21(15)28(38)42-26-10-4-16(20-8-5-17(30)12-24(20)31)11-22(26)27(37)35-18-6-9-25(36(39)40)23(13-18)29(32,33)34/h3-14H,1-2H3,(H,35,37)
• InChIKey: HFRHCLZGFKFLAQ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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] 5-methoxy-2-methylbenzoate?

The IUPAC name of [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate (CID 53234257) is [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate.

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

The canonical SMILES for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate is COc1ccc(C)c(C(=O)Oc2ccc(-c3ccc(F)cc3F)cc2C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1.

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

The InChIKey is HFRHCLZGFKFLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F5N2O6/c1-15-3-7-19(41-2)14-21(15)28(38)42-26-10-4-16(20-8-5-17(30)12-24(20)31)11-22(26)27(37)35-18-6-9-25(36(39)40)23(13-18)29(32,33)34/h3-14H,1-2H3,(H,35,37).

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

[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate has a molecular weight of 586.47 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate is sourced from PubChem (CID 53234257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).