ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate

C16H12F3NO5 — CID 134633751

IUPACethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H12F3NO5/c1-2-24-15(21)11-6-7-14(20(22)23)13(9-11)10-4-3-5-12(8-10)25-16(17,18)19/h3-9H,2H2,1H3
InChIKeyOSXCVCSKLHMTTL-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.34
Rot. Bonds5

About ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate

ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134633751) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
PubChem CID134633751
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Nameethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H12F3NO5/c1-2-24-15(21)11-6-7-14(20(22)23)13(9-11)10-4-3-5-12(8-10)25-16(17,18)19/h3-9H,2H2,1H3
InChIKeyOSXCVCSKLHMTTL-UHFFFAOYSA-N
XLogP4.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-nitro-3-pyridin-3-ylbenzoate
CID 46317733
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
ethyl 5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 175986732
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate (CID 134633751) is ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is OSXCVCSKLHMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-2-24-15(21)11-6-7-14(20(22)23)13(9-11)10-4-3-5-12(8-10)25-16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate?
ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 355.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134633751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).