3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid

C16H12F3NO6 — CID 8707348

IUPAC3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO6/c1-2-25-14-7-9(15(21)22)3-5-13(14)26-12-6-4-10(16(17,18)19)8-11(12)20(23)24/h3-8H,2H2,1H3,(H,21,22)
InChIKeyGDDLMBFNVVTHSN-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.50
Rot. Bonds6

About 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid

3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 8707348) has the molecular formula C16H12F3NO6 and a molecular weight of 371.27 g/mol. Its IUPAC name is 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID8707348
Molecular FormulaC16H12F3NO6
Molecular Weight371.27 g/mol
Exact Mass371.06
IUPAC Name3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO6/c1-2-25-14-7-9(15(21)22)3-5-13(14)26-12-6-4-10(16(17,18)19)8-11(12)20(23)24/h3-8H,2H2,1H3,(H,21,22)
InChIKeyGDDLMBFNVVTHSN-UHFFFAOYSA-N
XLogP4.50
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid 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

2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126328991
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126342529
(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126329003
N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126214948
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126320899
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330033

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid (CID 8707348) is 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid is CCOc1cc(C(=O)O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is GDDLMBFNVVTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6/c1-2-25-14-7-9(15(21)22)3-5-13(14)26-12-6-4-10(16(17,18)19)8-11(12)20(23)24/h3-8H,2H2,1H3,(H,21,22).
What are the key properties of 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 371.27 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 8707348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).