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

C17H13BrClNO3 — CID 2316969

IUPAC[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1C=C(c2ccc(Cl)cc2)NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c18-13-5-1-12(2-6-13)17(21)22-10-15-9-16(20-23-15)11-3-7-14(19)8-4-11/h1-9,15,20H,10H2/t15-/m0/s1
InChIKeyLIPUICIQUBVVHZ-HNNXBMFYSA-N
MW394.65 g/mol
LogP4.20
Rot. Bonds4

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

[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (PubChem CID 2316969) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
PubChem CID2316969
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1C=C(c2ccc(Cl)cc2)NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c18-13-5-1-12(2-6-13)17(21)22-10-15-9-16(20-23-15)11-3-7-14(19)8-4-11/h1-9,15,20H,10H2/t15-/m0/s1
InChIKeyLIPUICIQUBVVHZ-HNNXBMFYSA-N
XLogP4.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (CID 2316969) is [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is O=C(OC[C@@H]1C=C(c2ccc(Cl)cc2)NO1)c1ccc(Br)cc1.
What is the InChIKey of [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is LIPUICIQUBVVHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c18-13-5-1-12(2-6-13)17(21)22-10-15-9-16(20-23-15)11-3-7-14(19)8-4-11/h1-9,15,20H,10H2/t15-/m0/s1.
What are the key properties of [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate has a molecular weight of 394.65 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 2316969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).