[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

C18H14ClFN2O4 — CID 8667266

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1F
InChIInChI=1S/C18H14ClFN2O4/c1-25-16-5-2-11(6-15(16)20)7-18(24)26-10-17(23)22-13-4-3-12(9-21)14(19)8-13/h2-6,8H,7,10H2,1H3,(H,22,23)
InChIKeyYKWOVKIZMCEBTD-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.08
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667266) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667266
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1F
InChIInChI=1S/C18H14ClFN2O4/c1-25-16-5-2-11(6-15(16)20)7-18(24)26-10-17(23)22-13-4-3-12(9-21)14(19)8-13/h2-6,8H,7,10H2,1H3,(H,22,23)
InChIKeyYKWOVKIZMCEBTD-UHFFFAOYSA-N
XLogP3.08
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate 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

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025
N-(3-chloro-4-cyanophenyl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 9349330
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590459
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667599
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
methyl 2-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-fluorophenyl]acetate
CID 75452408
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667266) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1F.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is YKWOVKIZMCEBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-25-16-5-2-11(6-15(16)20)7-18(24)26-10-17(23)22-13-4-3-12(9-21)14(19)8-13/h2-6,8H,7,10H2,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 376.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).