3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole

C20H14ClN3O4 — CID 101268740

IUPAC3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(/C=C/c3cc(-c4ccc(Cl)cc4)no3)C2)cc1
InChIInChI=1S/C20H14ClN3O4/c21-15-5-1-13(2-6-15)19-11-17(27-22-19)9-10-18-12-20(23-28-18)14-3-7-16(8-4-14)24(25)26/h1-11,18H,12H2/b10-9+
InChIKeySGOMTKLDYDBLGT-MDZDMXLPSA-N
MW395.80 g/mol
LogP5.11
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole (PubChem CID 101268740) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole
PubChem CID101268740
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(/C=C/c3cc(-c4ccc(Cl)cc4)no3)C2)cc1
InChIInChI=1S/C20H14ClN3O4/c21-15-5-1-13(2-6-15)19-11-17(27-22-19)9-10-18-12-20(23-28-18)14-3-7-16(8-4-14)24(25)26/h1-11,18H,12H2/b10-9+
InChIKeySGOMTKLDYDBLGT-MDZDMXLPSA-N
XLogP5.11
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.80
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole 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

3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 172553236
3-(4-nitrophenyl)oxazin-6-one
CID 759154
N-[2-(4-chlorophenyl)phenyl]-3-(4-nitrophenyl)-1,2-oxazole-5-sulfonamide
CID 167970264
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
CID 90737802
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
CID 68757332
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole (CID 101268740) is 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole is O=[N+]([O-])c1ccc(C2=NOC(/C=C/c3cc(-c4ccc(Cl)cc4)no3)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole?
The InChIKey is SGOMTKLDYDBLGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c21-15-5-1-13(2-6-15)19-11-17(27-22-19)9-10-18-12-20(23-28-18)14-3-7-16(8-4-14)24(25)26/h1-11,18H,12H2/b10-9+.
What are the key properties of 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole has a molecular weight of 395.80 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 101268740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).