(1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone

C22H18Cl2N2O4 — CID 158318961

IUPAC(1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2cccc(Cl)c2)on1.C[C@H](O)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C11H10ClNO2.C11H8ClNO2/c2*1-7(14)10-6-11(15-13-10)8-3-2-4-9(12)5-8/h2-7,14H,1H3;2-6H,1H3/t7-;/m0./s1
InChIKeyGOPLMYYDGJYRDT-FJXQXJEOSA-N
MW445.30 g/mol
LogP6.25
Rot. Bonds4

About (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone

(1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone (PubChem CID 158318961) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name(1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone
PubChem CID158318961
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name(1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2cccc(Cl)c2)on1.C[C@H](O)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C11H10ClNO2.C11H8ClNO2/c2*1-7(14)10-6-11(15-13-10)8-3-2-4-9(12)5-8/h2-7,14H,1H3;2-6H,1H3/t7-;/m0./s1
InChIKeyGOPLMYYDGJYRDT-FJXQXJEOSA-N
XLogP6.25
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-(5-phenyl-1,2-oxazol-3-yl)ethanone
CID 145281683
5-(3-chlorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-1,2-oxazole-3-carboxamide
CID 41098517
5-(3-chlorophenyl)-N-[2-(methylamino)propyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 120826944
N-[1-(3-acetamidophenyl)ethyl]-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 46417652
2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]-cyclopropylamino]propanoic acid
CID 120519348
5-(3-chlorophenyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
CID 78862555
5-(3-chlorophenyl)-N-[(2R)-2-(ethylamino)propyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 120652870
N-(2-amino-2-methylpropyl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 119630177
5-(3-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
CID 55978226
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
N-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 17252987
5-(3-chlorophenyl)-N-[3-(methylcarbamoyl)phenyl]-1,2-oxazole-3-carboxamide
CID 37340877

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone?
The IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone (CID 158318961) is (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone is CC(=O)c1cc(-c2cccc(Cl)c2)on1.C[C@H](O)c1cc(-c2cccc(Cl)c2)on1.
What is the InChIKey of (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone?
The InChIKey is GOPLMYYDGJYRDT-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H10ClNO2.C11H8ClNO2/c2*1-7(14)10-6-11(15-13-10)8-3-2-4-9(12)5-8/h2-7,14H,1H3;2-6H,1H3/t7-;/m0./s1.
What are the key properties of (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone?
(1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone has a molecular weight of 445.30 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanol;1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 158318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).