4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C20H19NO3 — CID 3093027

IUPAC4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-13-23-17-11-9-15(10-12-17)14-18-20(22)24-19(21-18)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3
InChIKeyIVDDQJSSWCHMRB-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.21
Rot. Bonds6

About 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3093027) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID3093027
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-13-23-17-11-9-15(10-12-17)14-18-20(22)24-19(21-18)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3
InChIKeyIVDDQJSSWCHMRB-UHFFFAOYSA-N
XLogP4.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid
CID 10430666
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
(4Z)-4-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2288862
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 3093027) is 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is CCCCOc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is IVDDQJSSWCHMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-3-13-23-17-11-9-15(10-12-17)14-18-20(22)24-19(21-18)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 321.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3093027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).