ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate

C16H18ClNO4 — CID 11012751

IUPACethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate
SMILESCCOC(=O)CCCCc1oc(=O)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4/c1-2-21-14(19)6-4-3-5-13-15(18-16(20)22-13)11-7-9-12(17)10-8-11/h7-10H,2-6H2,1H3,(H,18,20)
InChIKeyJZABEATWZYOWJZ-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.56
Rot. Bonds7

About ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate

ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate (PubChem CID 11012751) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate
PubChem CID11012751
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Nameethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate
SMILESCCOC(=O)CCCCc1oc(=O)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4/c1-2-21-14(19)6-4-3-5-13-15(18-16(20)22-13)11-7-9-12(17)10-8-11/h7-10H,2-6H2,1H3,(H,18,20)
InChIKeyJZABEATWZYOWJZ-UHFFFAOYSA-N
XLogP3.56
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-chloro-4-(4-chlorophenyl)-1,3-oxazol-5-yl]pentanoate
CID 11099941
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 6-[5-(4-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]hexanoate
CID 69007578
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate
CID 11150230
ethyl 5-[4-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]pentanoate
CID 57222590
diethyl hexanedioate
CID 160747628
ethyl 4-[(4-chlorophenyl)methoxy]butanoate
CID 71343720
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate (CID 11012751) is ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate is CCOC(=O)CCCCc1oc(=O)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate?
The InChIKey is JZABEATWZYOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-2-21-14(19)6-4-3-5-13-15(18-16(20)22-13)11-7-9-12(17)10-8-11/h7-10H,2-6H2,1H3,(H,18,20).
What are the key properties of ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate?
ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate has a molecular weight of 323.78 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]pentanoate is sourced from PubChem (CID 11012751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).