[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate

C17H13BrClNO3 — CID 4307432

IUPAC[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c18-12-7-5-11(6-8-12)17(21)22-10-13-9-16(20-23-13)14-3-1-2-4-15(14)19/h1-8,13H,9-10H2
InChIKeyVDEMMHGLCGNHSS-UHFFFAOYSA-N
MW394.65 g/mol
LogP4.45
Rot. Bonds4

About [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate

[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (PubChem CID 4307432) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
PubChem CID4307432
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c18-12-7-5-11(6-8-12)17(21)22-10-13-9-16(20-23-13)14-3-1-2-4-15(14)19/h1-8,13H,9-10H2
InChIKeyVDEMMHGLCGNHSS-UHFFFAOYSA-N
XLogP4.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
CID 487997
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-chlorobenzoate
CID 2815878
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
CID 4626545
(2Z)-2-(hydroxyimino)-2-phenylethyl 4-bromobenzoate
CID 6338815
[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
CID 3767548
[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate
CID 44521940
(2-Hydroxyimino-2-phenylethyl) 4-bromobenzoate
CID 689834
[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
CID 736485
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
CID 736486
[(5R)-3-(2-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2312786
[(5S)-3-(2-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2312787
[[1-(4-Bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate
CID 3317097

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (CID 4307432) is [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is O=C(OCC1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is VDEMMHGLCGNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c18-12-7-5-11(6-8-12)17(21)22-10-13-9-16(20-23-13)14-3-1-2-4-15(14)19/h1-8,13H,9-10H2.
What are the key properties of [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate has a molecular weight of 394.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 4307432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).