1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone

C19H16BrNO3 — CID 67079311

IUPAC1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1c(CBr)noc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H16BrNO3/c1-13(22)18-17(11-20)21-24-19(18)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyBZMJDRWZOBWZLQ-UHFFFAOYSA-N
MW386.25 g/mol
LogP5.02
Rot. Bonds6

About 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone

1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone (PubChem CID 67079311) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone
PubChem CID67079311
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1c(CBr)noc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H16BrNO3/c1-13(22)18-17(11-20)21-24-19(18)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyBZMJDRWZOBWZLQ-UHFFFAOYSA-N
XLogP5.02
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.25
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 4134698
1-(2-hydroxy-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863188
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
1-(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)ethanone
CID 118546342
[4-methyl-5-[4-(2-phenoxyethoxy)phenyl]-1,2-oxazol-3-yl]methanol
CID 54846772
1-(2-bromo-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863489
5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol
CID 136673193
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
ethane;4-phenylmethoxyphthalic acid
CID 90802135
methyl 4-oxo-2-(4-phenylmethoxyphenyl)chromene-3-carboxylate
CID 14791371
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone (CID 67079311) is 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone is CC(=O)c1c(CBr)noc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone?
The InChIKey is BZMJDRWZOBWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-13(22)18-17(11-20)21-24-19(18)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone?
1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone has a molecular weight of 386.25 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 67079311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).