4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one

C19H22ClNO2 — CID 4093059

IUPAC4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=NC(=Cc3cccc(Cl)c3)C(=O)O2)CC1
InChIInChI=1S/C19H22ClNO2/c1-2-4-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-14-5-3-6-16(20)11-14/h3,5-6,11-13,15H,2,4,7-10H2,1H3
InChIKeyAELJHKUKJYDOCZ-UHFFFAOYSA-N
MW331.84 g/mol
LogP5.24
Rot. Bonds4

About 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one

4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (PubChem CID 4093059) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
PubChem CID4093059
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=NC(=Cc3cccc(Cl)c3)C(=O)O2)CC1
InChIInChI=1S/C19H22ClNO2/c1-2-4-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-14-5-3-6-16(20)11-14/h3,5-6,11-13,15H,2,4,7-10H2,1H3
InChIKeyAELJHKUKJYDOCZ-UHFFFAOYSA-N
XLogP5.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 6056623
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 4093064
(4E)-2-cyclopropyl-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936182
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935933
4-benzylidene-2-cyclohexyl-1,3-oxazol-5-one
CID 2839077
(4E)-2-cyclopentyl-4-[(3-ethyl-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937585
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108937268
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-2-cyclopentyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935975
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 5399614
(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937753
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (CID 4093059) is 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is CCCC1CCC(C2=NC(=Cc3cccc(Cl)c3)C(=O)O2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The InChIKey is AELJHKUKJYDOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-2-4-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-14-5-3-6-16(20)11-14/h3,5-6,11-13,15H,2,4,7-10H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one has a molecular weight of 331.84 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4093059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).