(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate

C17H14BrNO3 — CID 4626545

IUPAC(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c18-14-8-6-13(7-9-14)17(20)21-11-15-10-16(19-22-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyKNYTVNBFYLKVNJ-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.80
Rot. Bonds4

About (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate

(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate (PubChem CID 4626545) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate.

Molecular Properties

Compound Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
PubChem CID4626545
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c18-14-8-6-13(7-9-14)17(20)21-11-15-10-16(19-22-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyKNYTVNBFYLKVNJ-UHFFFAOYSA-N
XLogP3.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[3-(2-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 4307432
[3-(2-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 5049855
2-(Hydroxyimino)-2-phenylethyl 4-bromobenzoate
CID 6338815
[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 12026135
[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate
CID 102181639
methyl (4R,5R)-5-[(4-bromobenzoyl)oxymethyl]-3-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 168329970
[1-(4-Bromophenyl)ethylideneamino] 2,4-difluorobenzoate
CID 3467740
[(Z)-1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate
CID 5834914
[(E)-1-(4-bromophenyl)ethylideneamino] 2,4-difluorobenzoate
CID 9621991
methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate
CID 154874276

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
The IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate (CID 4626545) is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate.
What is the SMILES notation for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
The canonical SMILES for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate is O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Br)cc1.
What is the InChIKey of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
The InChIKey is KNYTVNBFYLKVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-14-8-6-13(7-9-14)17(20)21-11-15-10-16(19-22-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2.
What are the key properties of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate has a molecular weight of 360.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate is sourced from PubChem (CID 4626545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).