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

C19H17ClN2O4 — CID 8922452

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1C
InChIInChI=1S/C19H17ClN2O4/c1-12-3-6-16(7-13(12)2)25-11-19(24)26-10-18(23)22-15-5-4-14(9-21)17(20)8-15/h3-8H,10-11H2,1-2H3,(H,22,23)
InChIKeyTXKCBODRHOLSKY-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.39
Rot. Bonds6

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

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 8922452) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID8922452
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1C
InChIInChI=1S/C19H17ClN2O4/c1-12-3-6-16(7-13(12)2)25-11-19(24)26-10-18(23)22-15-5-4-14(9-21)17(20)8-15/h3-8H,10-11H2,1-2H3,(H,22,23)
InChIKeyTXKCBODRHOLSKY-UHFFFAOYSA-N
XLogP3.39
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273717
N-(3-chloro-4-cyanophenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652495
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 1409597
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 8922452) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1C.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is TXKCBODRHOLSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-12-3-6-16(7-13(12)2)25-11-19(24)26-10-18(23)22-15-5-4-14(9-21)17(20)8-15/h3-8H,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 372.81 g/mol, XLogP of 3.39, 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-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8922452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).