(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C19H14N2O4 — CID 6377088

IUPAC(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCC(/C=C1\N=C(c2ccc([N+](=O)[O-])cc2)OC1=O)=C\c1ccccc1
InChIInChI=1S/C19H14N2O4/c1-13(11-14-5-3-2-4-6-14)12-17-19(22)25-18(20-17)15-7-9-16(10-8-15)21(23)24/h2-12H,1H3/b13-11+,17-12-
InChIKeySNEXHWSYNRCYIX-YMGXUNRSSA-N
MW334.33 g/mol
LogP3.89
Rot. Bonds4

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

(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6377088) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6377088
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCC(/C=C1\N=C(c2ccc([N+](=O)[O-])cc2)OC1=O)=C\c1ccccc1
InChIInChI=1S/C19H14N2O4/c1-13(11-14-5-3-2-4-6-14)12-17-19(22)25-18(20-17)15-7-9-16(10-8-15)21(23)24/h2-12H,1H3/b13-11+,17-12-
InChIKeySNEXHWSYNRCYIX-YMGXUNRSSA-N
XLogP3.89
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 6377088) is (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CC(/C=C1\N=C(c2ccc([N+](=O)[O-])cc2)OC1=O)=C\c1ccccc1.
What is the InChIKey of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is SNEXHWSYNRCYIX-YMGXUNRSSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-13(11-14-5-3-2-4-6-14)12-17-19(22)25-18(20-17)15-7-9-16(10-8-15)21(23)24/h2-12H,1H3/b13-11+,17-12-.
What are the key properties of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 334.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6377088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).