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

C18H15ClN2O4 — CID 7840025

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C18H15ClN2O4/c1-24-15-4-2-3-12(7-15)8-18(23)25-11-17(22)21-14-6-5-13(10-20)16(19)9-14/h2-7,9H,8,11H2,1H3,(H,21,22)
InChIKeyUTXWAAQQLJHXCN-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.94
Rot. Bonds6

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

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate (PubChem CID 7840025) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
PubChem CID7840025
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C18H15ClN2O4/c1-24-15-4-2-3-12(7-15)8-18(23)25-11-17(22)21-14-6-5-13(10-20)16(19)9-14/h2-7,9H,8,11H2,1H3,(H,21,22)
InChIKeyUTXWAAQQLJHXCN-UHFFFAOYSA-N
XLogP2.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792811
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667266
[2-(3-chloroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840241
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792855
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840231
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840224
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-methoxyanilino)-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822838
N-(3-chloro-4-cyanophenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652495

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate (CID 7840025) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate is COc1cccc(CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
The InChIKey is UTXWAAQQLJHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-24-15-4-2-3-12(7-15)8-18(23)25-11-17(22)21-14-6-5-13(10-20)16(19)9-14/h2-7,9H,8,11H2,1H3,(H,21,22).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate has a molecular weight of 358.78 g/mol, XLogP of 2.94, 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-methoxyphenyl)acetate is sourced from PubChem (CID 7840025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).