(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C20H13ClF3NO6 — CID 172806856

IUPAC(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C1C=C(OC(=O)c2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C20H13ClF3NO6/c21-16-8-11(20(22,23)24)4-7-18(16)30-14-5-6-17(25(28)29)15(10-14)19(27)31-13-3-1-2-12(26)9-13/h4-10H,1-3H2
InChIKeyRPYSBLVPHARHPV-UHFFFAOYSA-N
MW455.77 g/mol
LogP5.85
Rot. Bonds5

About (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 172806856) has the molecular formula C20H13ClF3NO6 and a molecular weight of 455.77 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID172806856
Molecular FormulaC20H13ClF3NO6
Molecular Weight455.77 g/mol
Exact Mass455.04
IUPAC Name(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C1C=C(OC(=O)c2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C20H13ClF3NO6/c21-16-8-11(20(22,23)24)4-7-18(16)30-14-5-6-17(25(28)29)15(10-14)19(27)31-13-3-1-2-12(26)9-13/h4-10H,1-3H2
InChIKeyRPYSBLVPHARHPV-UHFFFAOYSA-N
XLogP5.85
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 55.85
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'}

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Related Compounds

3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 154171244
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
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 172806856) is (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is O=C1C=C(OC(=O)c2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is RPYSBLVPHARHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO6/c21-16-8-11(20(22,23)24)4-7-18(16)30-14-5-6-17(25(28)29)15(10-14)19(27)31-13-3-1-2-12(26)9-13/h4-10H,1-3H2.
What are the key properties of (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
(3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 455.77 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 172806856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).