[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate

C26H22ClF3N2O3 — CID 88634803

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
SMILESCC(CN(c1ccccc1)C(F)(F)F)C(Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H22ClF3N2O3/c1-18(17-32(26(28,29)30)20-10-4-2-5-11-20)24(27)25(33)35-23(16-31)19-9-8-14-22(15-19)34-21-12-6-3-7-13-21/h2-15,18,23-24H,17H2,1H3
InChIKeyQGIQDSIJCFYYKV-UHFFFAOYSA-N
MW502.92 g/mol
LogP6.86
Rot. Bonds9

About [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate

[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate (PubChem CID 88634803) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
PubChem CID88634803
Molecular FormulaC26H22ClF3N2O3
Molecular Weight502.92 g/mol
Exact Mass502.13
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
SMILESCC(CN(c1ccccc1)C(F)(F)F)C(Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H22ClF3N2O3/c1-18(17-32(26(28,29)30)20-10-4-2-5-11-20)24(27)25(33)35-23(16-31)19-9-8-14-22(15-19)34-21-12-6-3-7-13-21/h2-15,18,23-24H,17H2,1H3
InChIKeyQGIQDSIJCFYYKV-UHFFFAOYSA-N
XLogP6.86
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate (CID 88634803) is [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate is CC(CN(c1ccccc1)C(F)(F)F)C(Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate?
The InChIKey is QGIQDSIJCFYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-18(17-32(26(28,29)30)20-10-4-2-5-11-20)24(27)25(33)35-23(16-31)19-9-8-14-22(15-19)34-21-12-6-3-7-13-21/h2-15,18,23-24H,17H2,1H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate has a molecular weight of 502.92 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 88634803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).