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

C17H13BrClNO3 — CID 7721918

IUPAC[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1CC(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/t13-/m0/s1
InChIKeyVDEMMHGLCGNHSS-ZDUSSCGKSA-N
MW394.65 g/mol
LogP4.45
Rot. Bonds4

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

[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (PubChem CID 7721918) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
PubChem CID7721918
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1CC(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/t13-/m0/s1
InChIKeyVDEMMHGLCGNHSS-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (CID 7721918) is [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is O=C(OC[C@@H]1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1.
What is the InChIKey of [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is VDEMMHGLCGNHSS-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
[(5S)-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 [(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 7721918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).