(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C26H22BrNO4 — CID 19667877

IUPAC(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C26H22BrNO4/c1-16-8-10-18(11-9-16)15-31-24-21(27)12-19(14-23(24)30-3)13-22-26(29)32-25(28-22)20-7-5-4-6-17(20)2/h4-14H,15H2,1-3H3/b22-13-
InChIKeyXSDOMYWUZUPTGD-XKZIYDEJSA-N
MW492.37 g/mol
LogP6.00
Rot. Bonds6

About (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19667877) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19667877
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C26H22BrNO4/c1-16-8-10-18(11-9-16)15-31-24-21(27)12-19(14-23(24)30-3)13-22-26(29)32-25(28-22)20-7-5-4-6-17(20)2/h4-14H,15H2,1-3H3/b22-13-
InChIKeyXSDOMYWUZUPTGD-XKZIYDEJSA-N
XLogP6.00
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-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-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19617425
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667869
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668861
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665497
(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668204
4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 5081901
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667970
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669000
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667981

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19667877) is (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is XSDOMYWUZUPTGD-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-16-8-10-18(11-9-16)15-31-24-21(27)12-19(14-23(24)30-3)13-22-26(29)32-25(28-22)20-7-5-4-6-17(20)2/h4-14H,15H2,1-3H3/b22-13-.
What are the key properties of (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 492.37 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).