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

C22H14BrNO3 — CID 5041455

IUPAC2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=NC1=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H14BrNO3/c23-17-8-5-7-16(14-17)21-24-20(22(25)27-21)13-15-6-4-11-19(12-15)26-18-9-2-1-3-10-18/h1-14H
InChIKeyPUDYUEKRASSRBM-UHFFFAOYSA-N
MW420.26 g/mol
LogP5.59
Rot. Bonds4

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

2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5041455) has the molecular formula C22H14BrNO3 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5041455
Molecular FormulaC22H14BrNO3
Molecular Weight420.26 g/mol
Exact Mass419.02
IUPAC Name2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=NC1=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H14BrNO3/c23-17-8-5-7-16(14-17)21-24-20(22(25)27-21)13-15-6-4-11-19(12-15)26-18-9-2-1-3-10-18/h1-14H
InChIKeyPUDYUEKRASSRBM-UHFFFAOYSA-N
XLogP5.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.26
LogP ≤ 55.59
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

4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18268408
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
(4Z)-2-(4-phenylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665302
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 50990705
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 5041455) is 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=NC1=Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is PUDYUEKRASSRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO3/c23-17-8-5-7-16(14-17)21-24-20(22(25)27-21)13-15-6-4-11-19(12-15)26-18-9-2-1-3-10-18/h1-14H.
What are the key properties of 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 420.26 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5041455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).