oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C19H15ClF3NO6 — CID 154171244

IUPACoxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OC1CCOCC1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClF3NO6/c20-15-9-11(19(21,22)23)1-4-17(15)29-13-2-3-16(24(26)27)14(10-13)18(25)30-12-5-7-28-8-6-12/h1-4,9-10,12H,5-8H2
InChIKeyRQNHHCNYYIUVOG-UHFFFAOYSA-N
MW445.78 g/mol
LogP5.40
Rot. Bonds5

About oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 154171244) has the molecular formula C19H15ClF3NO6 and a molecular weight of 445.78 g/mol. Its IUPAC name is oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID154171244
Molecular FormulaC19H15ClF3NO6
Molecular Weight445.78 g/mol
Exact Mass445.05
IUPAC Nameoxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OC1CCOCC1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClF3NO6/c20-15-9-11(19(21,22)23)1-4-17(15)29-13-2-3-16(24(26)27)14(10-13)18(25)30-12-5-7-28-8-6-12/h1-4,9-10,12H,5-8H2
InChIKeyRQNHHCNYYIUVOG-UHFFFAOYSA-N
XLogP5.40
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate 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

3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 172806856
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 154171244) is oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is O=C(OC1CCOCC1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is RQNHHCNYYIUVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO6/c20-15-9-11(19(21,22)23)1-4-17(15)29-13-2-3-16(24(26)27)14(10-13)18(25)30-12-5-7-28-8-6-12/h1-4,9-10,12H,5-8H2.
What are the key properties of oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 445.78 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 154171244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).