(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

C19H14BrNO2 — CID 6990746

IUPAC(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCC(=C/c1ccccc1)/C=C1/N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C19H14BrNO2/c1-13(10-14-6-3-2-4-7-14)11-17-19(22)23-18(21-17)15-8-5-9-16(20)12-15/h2-12H,1H3/b13-10-,17-11+
InChIKeyDYBZSZBOKPBUJC-HLXADAOKSA-N
MW368.23 g/mol
LogP4.74
Rot. Bonds3

About (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 6990746) has the molecular formula C19H14BrNO2 and a molecular weight of 368.23 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
PubChem CID6990746
Molecular FormulaC19H14BrNO2
Molecular Weight368.23 g/mol
Exact Mass367.02
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCC(=C/c1ccccc1)/C=C1/N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C19H14BrNO2/c1-13(10-14-6-3-2-4-7-14)11-17-19(22)23-18(21-17)15-8-5-9-16(20)12-15/h2-12H,1H3/b13-10-,17-11+
InChIKeyDYBZSZBOKPBUJC-HLXADAOKSA-N
XLogP4.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3-chlorophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 689267
(4Z)-2-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6393867
2-(2-bromophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 3109504
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668266
2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 740518
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 5399606
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6377088
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
CID 3253339
(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2203759
(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
CID 876956

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (CID 6990746) is (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is CC(=C/c1ccccc1)/C=C1/N=C(c2cccc(Br)c2)OC1=O.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is DYBZSZBOKPBUJC-HLXADAOKSA-N. The full InChI is InChI=1S/C19H14BrNO2/c1-13(10-14-6-3-2-4-7-14)11-17-19(22)23-18(21-17)15-8-5-9-16(20)12-15/h2-12H,1H3/b13-10-,17-11+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 368.23 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6990746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).