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

C20H17Cl2NO3 — CID 3325334

IUPAC2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc(Cl)c3Cl)C(=O)O2)cc1
InChIInChI=1S/C20H17Cl2NO3/c1-2-3-11-25-15-9-7-13(8-10-15)19-23-17(20(24)26-19)12-14-5-4-6-16(21)18(14)22/h4-10,12H,2-3,11H2,1H3
InChIKeyJIQSQFHCCPPFLJ-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.52
Rot. Bonds6

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

2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3325334) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3325334
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc(Cl)c3Cl)C(=O)O2)cc1
InChIInChI=1S/C20H17Cl2NO3/c1-2-3-11-25-15-9-7-13(8-10-15)19-23-17(20(24)26-19)12-14-5-4-6-16(21)18(14)22/h4-10,12H,2-3,11H2,1H3
InChIKeyJIQSQFHCCPPFLJ-UHFFFAOYSA-N
XLogP5.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.52
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

2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 4016704
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 126010360
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 3325334) is 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one is CCCCOc1ccc(C2=NC(=Cc3cccc(Cl)c3Cl)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JIQSQFHCCPPFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-2-3-11-25-15-9-7-13(8-10-15)19-23-17(20(24)26-19)12-14-5-4-6-16(21)18(14)22/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 390.27 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3325334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).