[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

C18H15ClN2O5 — CID 7586763

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C18H15ClN2O5/c1-24-13-5-6-16(25-2)14(8-13)18(23)26-10-17(22)21-15-7-12(19)4-3-11(15)9-20/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyKGMKCYGSPLKWQQ-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.02
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (PubChem CID 7586763) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
PubChem CID7586763
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C18H15ClN2O5/c1-24-13-5-6-16(25-2)14(8-13)18(23)26-10-17(22)21-15-7-12(19)4-3-11(15)9-20/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyKGMKCYGSPLKWQQ-UHFFFAOYSA-N
XLogP3.02
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949584
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194709
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505004
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2496774
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (CID 7586763) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The InChIKey is KGMKCYGSPLKWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-24-13-5-6-16(25-2)14(8-13)18(23)26-10-17(22)21-15-7-12(19)4-3-11(15)9-20/h3-8H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate has a molecular weight of 374.78 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7586763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).