[2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate

C23H18F3NO4 — CID 2799421

IUPAC[2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18F3NO4/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(28)31-21-13-12-19(23(24,25)26)14-20(21)27(29)30/h4-14H,2-3H2,1H3
InChIKeyOFFWTRKXPTZBDA-UHFFFAOYSA-N
MW429.39 g/mol
LogP6.45
Rot. Bonds6

About [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate

[2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate (PubChem CID 2799421) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name[2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate
PubChem CID2799421
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name[2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18F3NO4/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(28)31-21-13-12-19(23(24,25)26)14-20(21)27(29)30/h4-14H,2-3H2,1H3
InChIKeyOFFWTRKXPTZBDA-UHFFFAOYSA-N
XLogP6.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate?
The IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate (CID 2799421) is [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate.
What is the SMILES notation for [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate?
The canonical SMILES for [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate?
The InChIKey is OFFWTRKXPTZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(28)31-21-13-12-19(23(24,25)26)14-20(21)27(29)30/h4-14H,2-3H2,1H3.
What are the key properties of [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate?
[2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate has a molecular weight of 429.39 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(trifluoromethyl)phenyl] 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 2799421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).