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

C17H12BrNO3 — CID 3989988

IUPAC2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(C=C2N=C(c3ccc(Br)cc3)OC2=O)c1
InChIInChI=1S/C17H12BrNO3/c1-21-14-4-2-3-11(9-14)10-15-17(20)22-16(19-15)12-5-7-13(18)8-6-12/h2-10H,1H3
InChIKeyGSRRAYFVZKYGCU-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.80
Rot. Bonds3

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

2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3989988) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3989988
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(C=C2N=C(c3ccc(Br)cc3)OC2=O)c1
InChIInChI=1S/C17H12BrNO3/c1-21-14-4-2-3-11(9-14)10-15-17(20)22-16(19-15)12-5-7-13(18)8-6-12/h2-10H,1H3
InChIKeyGSRRAYFVZKYGCU-UHFFFAOYSA-N
XLogP3.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-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

(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688
2-(5-bromofuran-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3589005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2290534
[3-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2290535

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3989988) is 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cccc(C=C2N=C(c3ccc(Br)cc3)OC2=O)c1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GSRRAYFVZKYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-21-14-4-2-3-11(9-14)10-15-17(20)22-16(19-15)12-5-7-13(18)8-6-12/h2-10H,1H3.
What are the key properties of 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 358.19 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3989988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).