ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate

C20H17ClF3NO7 — CID 162227165

IUPACethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
SMILESCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)OC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C20H17ClF3NO7/c1-3-5-11-8-13(31-16-7-6-12(9-15(16)21)20(22,23)24)10-14(17(11)25(28)29)18(26)32-19(27)30-4-2/h6-10H,3-5H2,1-2H3
InChIKeyZUXJZCRNGOGZRG-UHFFFAOYSA-N
MW475.80 g/mol
LogP6.33
Rot. Bonds7

About ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate

ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate (PubChem CID 162227165) has the molecular formula C20H17ClF3NO7 and a molecular weight of 475.80 g/mol. Its IUPAC name is ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate.

Molecular Properties

Compound Nameethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
PubChem CID162227165
Molecular FormulaC20H17ClF3NO7
Molecular Weight475.80 g/mol
Exact Mass475.06
IUPAC Nameethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
SMILESCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)OC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C20H17ClF3NO7/c1-3-5-11-8-13(31-16-7-6-12(9-15(16)21)20(22,23)24)10-14(17(11)25(28)29)18(26)32-19(27)30-4-2/h6-10H,3-5H2,1-2H3
InChIKeyZUXJZCRNGOGZRG-UHFFFAOYSA-N
XLogP6.33
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.80
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
CID 151661373
methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 70488428
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate
CID 54039400
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid
CID 70545672
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
CID 70381962
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide
CID 118166522
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate?
The IUPAC name of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate (CID 162227165) is ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate.
What is the SMILES notation for ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate?
The canonical SMILES for ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate is CCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)OC(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate?
The InChIKey is ZUXJZCRNGOGZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO7/c1-3-5-11-8-13(31-16-7-6-12(9-15(16)21)20(22,23)24)10-14(17(11)25(28)29)18(26)32-19(27)30-4-2/h6-10H,3-5H2,1-2H3.
What are the key properties of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate?
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate has a molecular weight of 475.80 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate is sourced from PubChem (CID 162227165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).