4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid

C19H11Cl2N3O3 — CID 51380116

IUPAC4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid
SMILESN#Cc1c(-c2c(Cl)cccc2Cl)noc1C/C=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H11Cl2N3O3/c20-14-2-1-3-15(21)17(14)18-13(10-22)16(27-24-18)8-9-23-12-6-4-11(5-7-12)19(25)26/h1-7,9H,8H2,(H,25,26)/b23-9+
InChIKeyHMZNIOHEJWJLNX-NUGSKGIGSA-N
MW400.22 g/mol
LogP5.16
Rot. Bonds5

About 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid

4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid (PubChem CID 51380116) has the molecular formula C19H11Cl2N3O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid
PubChem CID51380116
Molecular FormulaC19H11Cl2N3O3
Molecular Weight400.22 g/mol
Exact Mass399.02
IUPAC Name4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid
SMILESN#Cc1c(-c2c(Cl)cccc2Cl)noc1C/C=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H11Cl2N3O3/c20-14-2-1-3-15(21)17(14)18-13(10-22)16(27-24-18)8-9-23-12-6-4-11(5-7-12)19(25)26/h1-7,9H,8H2,(H,25,26)/b23-9+
InChIKeyHMZNIOHEJWJLNX-NUGSKGIGSA-N
XLogP5.16
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid?
The IUPAC name of 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid (CID 51380116) is 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid?
The canonical SMILES for 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid is N#Cc1c(-c2c(Cl)cccc2Cl)noc1C/C=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid?
The InChIKey is HMZNIOHEJWJLNX-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H11Cl2N3O3/c20-14-2-1-3-15(21)17(14)18-13(10-22)16(27-24-18)8-9-23-12-6-4-11(5-7-12)19(25)26/h1-7,9H,8H2,(H,25,26)/b23-9+.
What are the key properties of 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid?
4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid has a molecular weight of 400.22 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-cyano-3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]ethylideneamino]benzoic acid is sourced from PubChem (CID 51380116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).