benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate

C17H14BrNO3 — CID 58126345

IUPACbenzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C2CC(Br)=NO2)cc1
InChIInChI=1S/C17H14BrNO3/c18-16-10-15(22-19-16)13-6-8-14(9-7-13)17(20)21-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyWMBNHOLDRWDTNF-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.21
Rot. Bonds4

About benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate

benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate (PubChem CID 58126345) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate
PubChem CID58126345
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Namebenzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C2CC(Br)=NO2)cc1
InChIInChI=1S/C17H14BrNO3/c18-16-10-15(22-19-16)13-6-8-14(9-7-13)17(20)21-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyWMBNHOLDRWDTNF-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-bromobenzoate
CID 603177
benzyl benzoate
CID 2345
benzyl 4-[(1R)-2,3-dihydro-1H-inden-1-yl]benzoate
CID 102289871
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
CID 132506763
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate?
The IUPAC name of benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate (CID 58126345) is benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate.
What is the SMILES notation for benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate?
The canonical SMILES for benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate is O=C(OCc1ccccc1)c1ccc(C2CC(Br)=NO2)cc1.
What is the InChIKey of benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate?
The InChIKey is WMBNHOLDRWDTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-16-10-15(22-19-16)13-6-8-14(9-7-13)17(20)21-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2.
What are the key properties of benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate?
benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate has a molecular weight of 360.21 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate is sourced from PubChem (CID 58126345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).