(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one

C14H15NO2 — CID 155424397

IUPAC(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCCC/C=C1\N=C(c2cccc(C)c2)OC1=O
InChIInChI=1S/C14H15NO2/c1-3-4-8-12-14(16)17-13(15-12)11-7-5-6-10(2)9-11/h5-9H,3-4H2,1-2H3/b12-8-
InChIKeyCGIJJRFTTXSCRC-WQLSENKSSA-N
MW229.28 g/mol
LogP2.98
Rot. Bonds3

About (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 155424397) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID155424397
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCCC/C=C1\N=C(c2cccc(C)c2)OC1=O
InChIInChI=1S/C14H15NO2/c1-3-4-8-12-14(16)17-13(15-12)11-7-5-6-10(2)9-11/h5-9H,3-4H2,1-2H3/b12-8-
InChIKeyCGIJJRFTTXSCRC-WQLSENKSSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.98
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)-2-(3-methylphenyl)-4-pentylidene-1,3-oxazol-5-one
CID 155424413
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108937555
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937069
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 155424397) is (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one is CCC/C=C1\N=C(c2cccc(C)c2)OC1=O.
What is the InChIKey of (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is CGIJJRFTTXSCRC-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-4-8-12-14(16)17-13(15-12)11-7-5-6-10(2)9-11/h5-9H,3-4H2,1-2H3/b12-8-.
What are the key properties of (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 229.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 155424397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).