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

C21H20N2O5 — CID 3615447

IUPAC4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-4-11-27-17-9-6-15(7-10-17)12-18-21(24)28-20(22-18)16-8-5-14(2)19(13-16)23(25)26/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyJJYLRKBGOWWXJD-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.43
Rot. Bonds7

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

4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 3615447) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID3615447
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-4-11-27-17-9-6-15(7-10-17)12-18-21(24)28-20(22-18)16-8-5-14(2)19(13-16)23(25)26/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyJJYLRKBGOWWXJD-UHFFFAOYSA-N
XLogP4.43
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19673408
(4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673381
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673066
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997
[3-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19673110
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667405

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 3615447) is 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCCCOc1ccc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is JJYLRKBGOWWXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-4-11-27-17-9-6-15(7-10-17)12-18-21(24)28-20(22-18)16-8-5-14(2)19(13-16)23(25)26/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 380.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3615447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).