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

C22H22N2O5 — CID 171131862

IUPAC4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESCCCCCCOc1ccc(C=C2C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N2O5/c1-2-3-4-5-13-28-19-11-9-16(10-12-19)14-20-21(23-29-22(20)25)17-7-6-8-18(15-17)24(26)27/h6-12,14-15H,2-5,13H2,1H3
InChIKeyWBCWABQSJKPYOX-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.90
Rot. Bonds9

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

4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 171131862) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
PubChem CID171131862
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESCCCCCCOc1ccc(C=C2C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N2O5/c1-2-3-4-5-13-28-19-11-9-16(10-12-19)14-20-21(23-29-22(20)25)17-7-6-8-18(15-17)24(26)27/h6-12,14-15H,2-5,13H2,1H3
InChIKeyWBCWABQSJKPYOX-UHFFFAOYSA-N
XLogP4.90
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.90
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': 'Aliphatic_long_chain', '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'}

Analyze 4-[(4-hexoxyphenyl)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

Related Compounds

4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131866
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
1-nitro-3-octoxybenzene
CID 3442932
4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131867
(4E)-3-phenyl-4-[(3-propoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 126095349
4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
1-nitro-4-octadecoxybenzene
CID 4258205
(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 1280996
(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254268

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (CID 171131862) is 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is CCCCCCOc1ccc(C=C2C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is WBCWABQSJKPYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-3-4-5-13-28-19-11-9-16(10-12-19)14-20-21(23-29-22(20)25)17-7-6-8-18(15-17)24(26)27/h6-12,14-15H,2-5,13H2,1H3.
What are the key properties of 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 394.43 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 171131862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).