[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate

C18H13ClFN3O4 — CID 4790190

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H13ClFN3O4/c19-13-9-11(20)5-6-15(13)23-17(25)10-27-18(26)12-3-1-2-4-14(12)22-16(24)7-8-21/h1-6,9H,7,10H2,(H,22,24)(H,23,25)
InChIKeyZTQGAKRQTJMIKP-UHFFFAOYSA-N
MW389.77 g/mol
LogP3.13
Rot. Bonds6

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate (PubChem CID 4790190) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
PubChem CID4790190
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H13ClFN3O4/c19-13-9-11(20)5-6-15(13)23-17(25)10-27-18(26)12-3-1-2-4-14(12)22-16(24)7-8-21/h1-6,9H,7,10H2,(H,22,24)(H,23,25)
InChIKeyZTQGAKRQTJMIKP-UHFFFAOYSA-N
XLogP3.13
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]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-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926732
2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168522820
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
ethyl 2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]benzoate
CID 7694748
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 18209174
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate (CID 4790190) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is ZTQGAKRQTJMIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c19-13-9-11(20)5-6-15(13)23-17(25)10-27-18(26)12-3-1-2-4-14(12)22-16(24)7-8-21/h1-6,9H,7,10H2,(H,22,24)(H,23,25).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 389.77 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 4790190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).