2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one

C20H16N2O4 — CID 740518

IUPAC2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
SMILESCC(=Cc1ccccc1)C=C1N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C20H16N2O4/c1-13(10-15-6-4-3-5-7-15)11-17-20(23)26-19(21-17)16-9-8-14(2)18(12-16)22(24)25/h3-12H,1-2H3
InChIKeySGTLECOZTMIKBU-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.19
Rot. Bonds4

About 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one

2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one (PubChem CID 740518) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
PubChem CID740518
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
SMILESCC(=Cc1ccccc1)C=C1N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C20H16N2O4/c1-13(10-15-6-4-3-5-7-15)11-17-20(23)26-19(21-17)16-9-8-14(2)18(12-16)22(24)25/h3-12H,1-2H3
InChIKeySGTLECOZTMIKBU-UHFFFAOYSA-N
XLogP4.19
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 5399606
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6377088
(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 19666712
(4Z)-2-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6393867
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4E)-2-(3-chlorophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 689267
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19673408
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668266
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673394

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one (CID 740518) is 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one is CC(=Cc1ccccc1)C=C1N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
The InChIKey is SGTLECOZTMIKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-13(10-15-6-4-3-5-7-15)11-17-20(23)26-19(21-17)16-9-8-14(2)18(12-16)22(24)25/h3-12H,1-2H3.
What are the key properties of 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one has a molecular weight of 348.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 740518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).