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

C17H14ClNO3 — CID 736486

IUPAC[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/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/t15-/m0/s1
InChIKeyZYWUXXOYNZPGBY-HNNXBMFYSA-N
MW315.76 g/mol
LogP3.69
Rot. Bonds4

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

[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate (PubChem CID 736486) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
PubChem CID736486
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/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/t15-/m0/s1
InChIKeyZYWUXXOYNZPGBY-HNNXBMFYSA-N
XLogP3.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate (CID 736486) is [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate is O=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1.
What is the InChIKey of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate?
The InChIKey is ZYWUXXOYNZPGBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14ClNO3/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/t15-/m0/s1.
What are the key properties of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate?
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate has a molecular weight of 315.76 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 736486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).