[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C19H13ClN2O4 — CID 7624807

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C19H13ClN2O4/c1-11-14-4-2-3-5-16(14)26-18(11)19(24)25-10-17(23)22-13-7-6-12(9-21)15(20)8-13/h2-8H,10H2,1H3,(H,22,23)
InChIKeyNXLOWOOHSBCLLP-UHFFFAOYSA-N
MW368.78 g/mol
LogP4.06
Rot. Bonds4

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7624807) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7624807
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C19H13ClN2O4/c1-11-14-4-2-3-5-16(14)26-18(11)19(24)25-10-17(23)22-13-7-6-12(9-21)15(20)8-13/h2-8H,10H2,1H3,(H,22,23)
InChIKeyNXLOWOOHSBCLLP-UHFFFAOYSA-N
XLogP4.06
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate 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-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653280
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506325
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 3608842
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7624807) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)oc2ccccc12.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NXLOWOOHSBCLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c1-11-14-4-2-3-5-16(14)26-18(11)19(24)25-10-17(23)22-13-7-6-12(9-21)15(20)8-13/h2-8H,10H2,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 368.78 g/mol, XLogP of 4.06, 4 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] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).