(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C18H14BrNO3 — CID 56689330

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1Br
InChIInChI=1S/C18H14BrNO3/c1-11-5-3-4-6-13(11)17-20-15(18(21)23-17)10-12-7-8-16(22-2)14(19)9-12/h3-10H,1-2H3/b15-10+
InChIKeyORUIXOKSFQTTCL-XNTDXEJSSA-N
MW372.22 g/mol
LogP4.11
Rot. Bonds3

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

(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 56689330) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID56689330
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1Br
InChIInChI=1S/C18H14BrNO3/c1-11-5-3-4-6-13(11)17-20-15(18(21)23-17)10-12-7-8-16(22-2)14(19)9-12/h3-10H,1-2H3/b15-10+
InChIKeyORUIXOKSFQTTCL-XNTDXEJSSA-N
XLogP4.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 108937601
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9100648
[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667791
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668103
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877
(4Z)-4-[[4-[(2-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668016
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667911

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 56689330) is (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is ORUIXOKSFQTTCL-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-11-5-3-4-6-13(11)17-20-15(18(21)23-17)10-12-7-8-16(22-2)14(19)9-12/h3-10H,1-2H3/b15-10+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 372.22 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 56689330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).