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

C18H14N2O5 — CID 691216

IUPAC4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O5/c1-11-3-6-13(7-4-11)17-19-14(18(21)25-17)9-12-5-8-16(24-2)15(10-12)20(22)23/h3-10H,1-2H3
InChIKeyZTSLBUPSRXWLMG-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.26
Rot. Bonds4

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

4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 691216) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID691216
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O5/c1-11-3-6-13(7-4-11)17-19-14(18(21)25-17)9-12-5-8-16(24-2)15(10-12)20(22)23/h3-10H,1-2H3
InChIKeyZTSLBUPSRXWLMG-UHFFFAOYSA-N
XLogP3.26
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667395
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673167
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 2434009
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19662654

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 691216) is 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is COc1ccc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is ZTSLBUPSRXWLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-3-6-13(7-4-11)17-19-14(18(21)25-17)9-12-5-8-16(24-2)15(10-12)20(22)23/h3-10H,1-2H3.
What are the key properties of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 338.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 691216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).