[2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

C21H15Cl2N3O4 — CID 2396315

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1
InChIInChI=1S/C21H15Cl2N3O4/c1-12-2-7-15-16(22)8-17(23)21(20(15)25-12)30-11-19(28)29-10-18(27)26-14-5-3-13(9-24)4-6-14/h2-8H,10-11H2,1H3,(H,26,27)
InChIKeySYAUQIDNWMQZJQ-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.28
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (PubChem CID 2396315) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
PubChem CID2396315
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1
InChIInChI=1S/C21H15Cl2N3O4/c1-12-2-7-15-16(22)8-17(23)21(20(15)25-12)30-11-19(28)29-10-18(27)26-14-5-3-13(9-24)4-6-14/h2-8H,10-11H2,1H3,(H,26,27)
InChIKeySYAUQIDNWMQZJQ-UHFFFAOYSA-N
XLogP4.28
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate 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-((5,7-Dichloro-2-methylquinolin-8-yl)oxy)acetic acid
CID 2393576
Methyl 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 2471404
N-tert-butyl-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide
CID 2517636
N-tert-butyl-2-[[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-ethylamino]acetamide
CID 2442939
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-N,N-di(propan-2-yl)acetamide
CID 2517642
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-N-(2-pyridin-2-ylethyl)acetamide
CID 2604480
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-N-(4-ethylphenyl)acetamide
CID 8195403
[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate
CID 15617747
N-[(4-chlorophenyl)methyl]-4-[(5,7-dichloro-2-methyl-8-quinolyl)oxy]-3-methyl-butan-1-amine
CID 71517890
[5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate
CID 155519708
[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
CID 155534300
2-(5,7-Dichloro-2-methylquinolin-8-yl)oxy-1-morpholin-4-ylethanone
CID 2707767

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (CID 2396315) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The InChIKey is SYAUQIDNWMQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c1-12-2-7-15-16(22)8-17(23)21(20(15)25-12)30-11-19(28)29-10-18(27)26-14-5-3-13(9-24)4-6-14/h2-8H,10-11H2,1H3,(H,26,27).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate has a molecular weight of 444.27 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is sourced from PubChem (CID 2396315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).