[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate

C25H22ClFN2O3 — CID 23332415

IUPAC[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
SMILESCC(C)C(Nc1ccccc1Cl)C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C25H22ClFN2O3/c1-16(2)24(29-21-11-7-6-10-19(21)26)25(30)32-23(15-28)17-12-13-20(27)22(14-17)31-18-8-4-3-5-9-18/h3-14,16,23-24,29H,1-2H3
InChIKeyFYRDOXSQDFLAPE-UHFFFAOYSA-N
MW452.91 g/mol
LogP6.52
Rot. Bonds8

About [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate (PubChem CID 23332415) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
PubChem CID23332415
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
SMILESCC(C)C(Nc1ccccc1Cl)C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C25H22ClFN2O3/c1-16(2)24(29-21-11-7-6-10-19(21)26)25(30)32-23(15-28)17-12-13-20(27)22(14-17)31-18-8-4-3-5-9-18/h3-14,16,23-24,29H,1-2H3
InChIKeyFYRDOXSQDFLAPE-UHFFFAOYSA-N
XLogP6.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate 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

[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 54007201
[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 57082016
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87863470
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88730292

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
The IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate (CID 23332415) is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
The canonical SMILES for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate is CC(C)C(Nc1ccccc1Cl)C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
The InChIKey is FYRDOXSQDFLAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-16(2)24(29-21-11-7-6-10-19(21)26)25(30)32-23(15-28)17-12-13-20(27)22(14-17)31-18-8-4-3-5-9-18/h3-14,16,23-24,29H,1-2H3.
What are the key properties of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate has a molecular weight of 452.91 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate is sourced from PubChem (CID 23332415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).