(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one

C22H22BrNO2 — CID 6297754

IUPAC(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
SMILESCCCCCCc1ccc(C2=N/C(=C\c3ccc(Br)cc3)C(=O)O2)cc1
InChIInChI=1S/C22H22BrNO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)21-24-20(22(25)26-21)15-17-9-13-19(23)14-10-17/h7-15H,2-6H2,1H3/b20-15-
InChIKeyAWKKTOFXINDFDD-HKWRFOASSA-N
MW412.33 g/mol
LogP5.92
Rot. Bonds7

About (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one (PubChem CID 6297754) has the molecular formula C22H22BrNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
PubChem CID6297754
Molecular FormulaC22H22BrNO2
Molecular Weight412.33 g/mol
Exact Mass411.08
IUPAC Name(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
SMILESCCCCCCc1ccc(C2=N/C(=C\c3ccc(Br)cc3)C(=O)O2)cc1
InChIInChI=1S/C22H22BrNO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)21-24-20(22(25)26-21)15-17-9-13-19(23)14-10-17/h7-15H,2-6H2,1H3/b20-15-
InChIKeyAWKKTOFXINDFDD-HKWRFOASSA-N
XLogP5.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-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-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 3534206
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 4536887
2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5233387
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 18532776
4-[(4-bromophenyl)methylidene]-2-pyridin-4-yl-1,3-oxazol-5-one
CID 5146660
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3320855
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3893187

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one (CID 6297754) is (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one is CCCCCCc1ccc(C2=N/C(=C\c3ccc(Br)cc3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one?
The InChIKey is AWKKTOFXINDFDD-HKWRFOASSA-N. The full InChI is InChI=1S/C22H22BrNO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)21-24-20(22(25)26-21)15-17-9-13-19(23)14-10-17/h7-15H,2-6H2,1H3/b20-15-.
What are the key properties of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one has a molecular weight of 412.33 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6297754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).