1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone

C18H14BrNO3 — CID 10926806

IUPAC1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone
SMILESCC(=O)C1(C(=O)c2ccccc2)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C18H14BrNO3/c1-12(21)18(17(22)14-5-3-2-4-6-14)11-16(20-23-18)13-7-9-15(19)10-8-13/h2-10H,11H2,1H3
InChIKeyQJPBMXVBGUMFQG-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.78
Rot. Bonds4

About 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone

1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone (PubChem CID 10926806) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone
PubChem CID10926806
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone
SMILESCC(=O)C1(C(=O)c2ccccc2)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C18H14BrNO3/c1-12(21)18(17(22)14-5-3-2-4-6-14)11-16(20-23-18)13-7-9-15(19)10-8-13/h2-10H,11H2,1H3
InChIKeyQJPBMXVBGUMFQG-UHFFFAOYSA-N
XLogP3.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
CID 5879493
1-(4-methylphenyl)ethanone O-(4-bromobenzoyl)oxime
CID 5396247
(4-bromophenyl)-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanone
CID 71497869
4,4'-Dibromobenzilmonoxime
CID 85680612
(2E)-1-(4-bromophenyl)-2-hydroxyimino-2-phenylethanone
CID 134833458
[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 164677324
[4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 164679851
[1-(4-Methylphenyl)ethylideneamino] 4-bromobenzoate
CID 708180
[[1-(4-Bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
CID 3628520
2,3-dimethylbenzo-1,4-quinone O-(4-bromobenzoyl)oxime
CID 5396559
[(Z)-(2-oxo-1,2-diphenylethylidene)amino] 4-bromobenzoate
CID 5854908
Ethanone, 1-[3-(4-bromophenyl)-4,5-dihydro-4-phenyl-5-isoxazolyl]-
CID 561044

Frequently Asked Questions

What is the IUPAC name of 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone?
The IUPAC name of 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone (CID 10926806) is 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone is CC(=O)C1(C(=O)c2ccccc2)CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone?
The InChIKey is QJPBMXVBGUMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-12(21)18(17(22)14-5-3-2-4-6-14)11-16(20-23-18)13-7-9-15(19)10-8-13/h2-10H,11H2,1H3.
What are the key properties of 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone?
1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone has a molecular weight of 372.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone is sourced from PubChem (CID 10926806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).