(4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one

C17H12N2O5 — CID 882287

IUPAC(4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12N2O5/c1-23-14-7-5-11(6-8-14)9-15-16(18-24-17(15)20)12-3-2-4-13(10-12)19(21)22/h2-10H,1H3/b15-9-
InChIKeyAOESZHUFFVMDKI-DHDCSXOGSA-N
MW324.29 g/mol
LogP2.95
Rot. Bonds4

About (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one

(4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 882287) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
PubChem CID882287
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12N2O5/c1-23-14-7-5-11(6-8-14)9-15-16(18-24-17(15)20)12-3-2-4-13(10-12)19(21)22/h2-10H,1H3/b15-9-
InChIKeyAOESZHUFFVMDKI-DHDCSXOGSA-N
XLogP2.95
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (CID 882287) is (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is COc1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is AOESZHUFFVMDKI-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-14-7-5-11(6-8-14)9-15-16(18-24-17(15)20)12-3-2-4-13(10-12)19(21)22/h2-10H,1H3/b15-9-.
What are the key properties of (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
(4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 324.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 882287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).