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

C18H14N2O5 — CID 678393

IUPAC4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
SMILESCOc1ccc(C=C2C(=O)ON=C2c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14N2O5/c1-11-3-6-13(10-16(11)20(22)23)17-15(18(21)25-19-17)9-12-4-7-14(24-2)8-5-12/h3-10H,1-2H3
InChIKeyQTBXSBMOZIDRLN-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.26
Rot. Bonds4

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

4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 678393) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
PubChem CID678393
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
SMILESCOc1ccc(C=C2C(=O)ON=C2c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14N2O5/c1-11-3-6-13(10-16(11)20(22)23)17-15(18(21)25-19-17)9-12-4-7-14(24-2)8-5-12/h3-10H,1-2H3
InChIKeyQTBXSBMOZIDRLN-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': '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'}

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Related Compounds

4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 1280996
4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131862
(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
CID 2177190
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 4998780
4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3615447
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673066
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19673408

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one (CID 678393) is 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one is COc1ccc(C=C2C(=O)ON=C2c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is QTBXSBMOZIDRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-3-6-13(10-16(11)20(22)23)17-15(18(21)25-19-17)9-12-4-7-14(24-2)8-5-12/h3-10H,1-2H3.
What are the key properties of 4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one?
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-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-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 678393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).