(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one

C22H16BrNO5 — CID 18532725

IUPAC(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(OC)cc(C2=N/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)c1
InChIInChI=1S/C22H16BrNO5/c1-26-17-9-14(10-18(11-17)27-2)21-24-19(22(25)29-21)12-16-7-8-20(28-16)13-3-5-15(23)6-4-13/h3-12H,1-2H3/b19-12+
InChIKeyBUHWNPBMWGVTCR-XDHOZWIPSA-N
MW454.28 g/mol
LogP5.07
Rot. Bonds5

About (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one

(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 18532725) has the molecular formula C22H16BrNO5 and a molecular weight of 454.28 g/mol. Its IUPAC name is (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID18532725
Molecular FormulaC22H16BrNO5
Molecular Weight454.28 g/mol
Exact Mass453.02
IUPAC Name(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(OC)cc(C2=N/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)c1
InChIInChI=1S/C22H16BrNO5/c1-26-17-9-14(10-18(11-17)27-2)21-24-19(22(25)29-21)12-16-7-8-20(28-16)13-3-5-15(23)6-4-13/h3-12H,1-2H3/b19-12+
InChIKeyBUHWNPBMWGVTCR-XDHOZWIPSA-N
XLogP5.07
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-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)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 2437082
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19671015
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7963822
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1296712
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 5286088
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672568
(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
(4Z)-2-(4-methoxyphenyl)-4-[(5-nitrofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 9312682
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one (CID 18532725) is (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one is COc1cc(OC)cc(C2=N/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)c1.
What is the InChIKey of (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is BUHWNPBMWGVTCR-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H16BrNO5/c1-26-17-9-14(10-18(11-17)27-2)21-24-19(22(25)29-21)12-16-7-8-20(28-16)13-3-5-15(23)6-4-13/h3-12H,1-2H3/b19-12+.
What are the key properties of (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 454.28 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 18532725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).