1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone

C17H14BrNO2 — CID 538838

IUPAC1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)C1C(c2ccc(Br)cc2)=NOC1c1ccccc1
InChIInChI=1S/C17H14BrNO2/c1-11(20)15-16(12-7-9-14(18)10-8-12)19-21-17(15)13-5-3-2-4-6-13/h2-10,15,17H,1H3
InChIKeyHUMVADBEWRSFJU-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.13
Rot. Bonds3

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

1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone (PubChem CID 538838) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone
PubChem CID538838
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)C1C(c2ccc(Br)cc2)=NOC1c1ccccc1
InChIInChI=1S/C17H14BrNO2/c1-11(20)15-16(12-7-9-14(18)10-8-12)19-21-17(15)13-5-3-2-4-6-13/h2-10,15,17H,1H3
InChIKeyHUMVADBEWRSFJU-UHFFFAOYSA-N
XLogP4.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Bis(4-bromophenyl)-4,5-dihydroisoxazole
CID 42962319
5-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 11358545
3-(4-Bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15121531
1-Propanone, 1-(4,5-dihydro-3,5-diphenyl-4-isoxazolyl)-
CID 546491
Ethanone, 1-[3-(4-bromophenyl)-4,5-dihydro-4-phenyl-5-isoxazolyl]-
CID 561044
Ethanone, 1-(4,5-dihydro-3,5-diphenyl-4-isoxazolyl)-
CID 589875
Ethanone, 1-(4-bromophenyl)-2-[5-(4-bromophenyl)-4,5-dihydro-3-phenyl-5-isoxazolyl]-
CID 627224
Acetophenone, 4'-bromo-2-[3-(p-bromophenyl)-5-phenyl-2-isoxazolin-5-yl]-
CID 627225
Acetophenone, 2-[5-(p-bromophenyl)-3-phenyl-2-isoxazolin-5-yl]-
CID 627226
Rqvfplbolkectq-zbfhggjfsa-
CID 12461657
1-(4,5-Diphenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 13522805
benzyl (2S)-3-[(5S)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
CID 129082309

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone (CID 538838) is 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone is CC(=O)C1C(c2ccc(Br)cc2)=NOC1c1ccccc1.
What is the InChIKey of 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
The InChIKey is HUMVADBEWRSFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-11(20)15-16(12-7-9-14(18)10-8-12)19-21-17(15)13-5-3-2-4-6-13/h2-10,15,17H,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone has a molecular weight of 344.21 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 538838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).