[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

C21H14ClN3O5 — CID 2600751

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C21H14ClN3O5/c22-16-10-14(8-7-13(16)11-23)24-19(26)12-30-21(28)15-4-1-2-5-17(15)25-20(27)18-6-3-9-29-18/h1-10H,12H2,(H,24,26)(H,25,27)
InChIKeyLKCVSHSIYPYPLG-UHFFFAOYSA-N
MW423.81 g/mol
LogP3.85
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 2600751) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
PubChem CID2600751
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C21H14ClN3O5/c22-16-10-14(8-7-13(16)11-23)24-19(26)12-30-21(28)15-4-1-2-5-17(15)25-20(27)18-6-3-9-29-18/h1-10H,12H2,(H,24,26)(H,25,27)
InChIKeyLKCVSHSIYPYPLG-UHFFFAOYSA-N
XLogP3.85
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate 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-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 18776833
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2496774
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 9139731
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
N-[2-chloro-5-[(2-cyanoacetyl)amino]phenyl]furan-2-carboxamide
CID 168521364
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2652525
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(furan-2-carbonylamino)benzoate
CID 2601161

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (CID 2600751) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is N#Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The InChIKey is LKCVSHSIYPYPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c22-16-10-14(8-7-13(16)11-23)24-19(26)12-30-21(28)15-4-1-2-5-17(15)25-20(27)18-6-3-9-29-18/h1-10H,12H2,(H,24,26)(H,25,27).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 423.81 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 2600751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).