2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

C18H11ClN2O4 — CID 1099786

IUPAC2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=NC1=CC=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN2O4/c19-14-10-8-13(9-11-14)17-20-15(18(22)25-17)6-3-5-12-4-1-2-7-16(12)21(23)24/h1-11H
InChIKeySTZJMJGSRVMQKO-UHFFFAOYSA-N
MW354.75 g/mol
LogP4.15
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 1099786) has the molecular formula C18H11ClN2O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
PubChem CID1099786
Molecular FormulaC18H11ClN2O4
Molecular Weight354.75 g/mol
Exact Mass354.04
IUPAC Name2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=NC1=CC=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN2O4/c19-14-10-8-13(9-11-14)17-20-15(18(22)25-17)6-3-5-12-4-1-2-7-16(12)21(23)24/h1-11H
InChIKeySTZJMJGSRVMQKO-UHFFFAOYSA-N
XLogP4.15
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one 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

(4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1048995
(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6001448
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6511335
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5011360
2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 921128
(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1420858
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (CID 1099786) is 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2)=NC1=CC=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is STZJMJGSRVMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O4/c19-14-10-8-13(9-11-14)17-20-15(18(22)25-17)6-3-5-12-4-1-2-7-16(12)21(23)24/h1-11H.
What are the key properties of 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 354.75 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1099786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).