(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one

C19H15ClN2O4 — CID 1418911

IUPAC(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)c1ccc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1
InChIInChI=1S/C19H15ClN2O4/c1-11(2)13-5-3-12(4-6-13)9-16-19(23)26-18(21-16)14-7-8-15(20)17(10-14)22(24)25/h3-11H,1-2H3/b16-9+
InChIKeyAPVFQZOUVISHDM-CXUHLZMHSA-N
MW370.79 g/mol
LogP4.72
Rot. Bonds4

About (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1418911) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1418911
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)c1ccc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1
InChIInChI=1S/C19H15ClN2O4/c1-11(2)13-5-3-12(4-6-13)9-16-19(23)26-18(21-16)14-7-8-15(20)17(10-14)22(24)25/h3-11H,1-2H3/b16-9+
InChIKeyAPVFQZOUVISHDM-CXUHLZMHSA-N
XLogP4.72
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.72
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

(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19662637
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19662659
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
2-(4-chloro-3-nitrophenyl)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4314697

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one (CID 1418911) is (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one is CC(C)c1ccc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1.
What is the InChIKey of (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is APVFQZOUVISHDM-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-11(2)13-5-3-12(4-6-13)9-16-19(23)26-18(21-16)14-7-8-15(20)17(10-14)22(24)25/h3-11H,1-2H3/b16-9+.
What are the key properties of (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 370.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1418911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).