[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate

C18H15ClN2O4 — CID 29357817

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc(O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O4/c19-14-5-2-6-15(11-14)21(9-3-8-20)17(23)12-25-18(24)13-4-1-7-16(22)10-13/h1-2,4-7,10-11,22H,3,9,12H2
InChIKeyLJIBOPREXHSNJS-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.15
Rot. Bonds6

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 29357817) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID29357817
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc(O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O4/c19-14-5-2-6-15(11-14)21(9-3-8-20)17(23)12-25-18(24)13-4-1-7-16(22)10-13/h1-2,4-7,10-11,22H,3,9,12H2
InChIKeyLJIBOPREXHSNJS-UHFFFAOYSA-N
XLogP3.15
TPSA90.63 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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55501837
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 42985621
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate (CID 29357817) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate is N#CCCN(C(=O)COC(=O)c1cccc(O)c1)c1cccc(Cl)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is LJIBOPREXHSNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-14-5-2-6-15(11-14)21(9-3-8-20)17(23)12-25-18(24)13-4-1-7-16(22)10-13/h1-2,4-7,10-11,22H,3,9,12H2.
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 358.78 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 29357817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).