3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one

C17H14ClNO4 — CID 90880841

IUPAC3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one
SMILESO=c1occ(O)n1CCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClNO4/c18-13-3-7-15(8-4-13)23-14-5-1-12(2-6-14)9-10-19-16(20)11-22-17(19)21/h1-8,11,20H,9-10H2
InChIKeyGZYGXXQGJSWIJC-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.84
Rot. Bonds5

About 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one

3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one (PubChem CID 90880841) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one
PubChem CID90880841
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one
SMILESO=c1occ(O)n1CCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClNO4/c18-13-3-7-15(8-4-13)23-14-5-1-12(2-6-14)9-10-19-16(20)11-22-17(19)21/h1-8,11,20H,9-10H2
InChIKeyGZYGXXQGJSWIJC-UHFFFAOYSA-N
XLogP3.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(4-chlorophenyl)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one
CID 90956958
4-hydroxy-3-[2-(1H-pyrrol-2-yl)ethyl]-1,3-oxazol-2-one
CID 91450949
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
1-[2-(4-chlorophenyl)ethyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112600003
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323
[4-(4-chlorophenoxy)phenyl]methylazanium
CID 7022021
6-chloro-3-[2-(4-chlorophenyl)ethyl]-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404580
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116816
3-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 70586512
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine
CID 70587646
[4-[2-(4-chlorophenyl)ethyl]phenyl]methanol
CID 118032824

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one?
The IUPAC name of 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one (CID 90880841) is 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one?
The canonical SMILES for 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one is O=c1occ(O)n1CCc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one?
The InChIKey is GZYGXXQGJSWIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-13-3-7-15(8-4-13)23-14-5-1-12(2-6-14)9-10-19-16(20)11-22-17(19)21/h1-8,11,20H,9-10H2.
What are the key properties of 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one?
3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one has a molecular weight of 331.76 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenoxy)phenyl]ethyl]-4-hydroxy-1,3-oxazol-2-one is sourced from PubChem (CID 90880841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).