4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one

C20H19NO3 — CID 3102655

IUPAC4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-13-23-17-11-9-16(10-12-17)19-21-18(20(22)24-19)14-15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3
InChIKeyZRPACSQAKAOBDY-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.21
Rot. Bonds6

About 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one

4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3102655) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
PubChem CID3102655
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-13-23-17-11-9-16(10-12-17)19-21-18(20(22)24-19)14-15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3
InChIKeyZRPACSQAKAOBDY-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'}

Analyze 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(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
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6280196

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one (CID 3102655) is 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one is CCCCOc1ccc(C2=NC(=Cc3ccccc3)C(=O)O2)cc1.
What is the InChIKey of 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is ZRPACSQAKAOBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-3-13-23-17-11-9-16(10-12-17)19-21-18(20(22)24-19)14-15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one?
4-benzylidene-2-(4-butoxyphenyl)-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-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3102655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).