ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate

C19H17ClF3NO5 — CID 57298368

IUPACethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
SMILESCCOC(=O)C(CC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClF3NO5/c1-3-13(18(25)28-4-2)14-10-12(6-7-16(14)24(26)27)29-17-8-5-11(9-15(17)20)19(21,22)23/h5-10,13H,3-4H2,1-2H3
InChIKeyXZCCCYLPOPUAHF-UHFFFAOYSA-N
MW431.79 g/mol
LogP6.12
Rot. Bonds7

About ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate

ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate (PubChem CID 57298368) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
PubChem CID57298368
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
SMILESCCOC(=O)C(CC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClF3NO5/c1-3-13(18(25)28-4-2)14-10-12(6-7-16(14)24(26)27)29-17-8-5-11(9-15(17)20)19(21,22)23/h5-10,13H,3-4H2,1-2H3
InChIKeyXZCCCYLPOPUAHF-UHFFFAOYSA-N
XLogP6.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.79
LogP ≤ 56.12
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'}

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
CID 70381962
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
CID 70404968
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
CID 5488605
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate?
The IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate (CID 57298368) is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate.
What is the SMILES notation for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate?
The canonical SMILES for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate is CCOC(=O)C(CC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate?
The InChIKey is XZCCCYLPOPUAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-3-13(18(25)28-4-2)14-10-12(6-7-16(14)24(26)27)29-17-8-5-11(9-15(17)20)19(21,22)23/h5-10,13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate?
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate has a molecular weight of 431.79 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate is sourced from PubChem (CID 57298368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).