ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate

C15H14ClNO5 — CID 91373215

IUPACethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)OOc1ccc(Cl)c2cccnc12
InChIInChI=1S/C15H14ClNO5/c1-3-20-14(18)9(2)15(19)22-21-12-7-6-11(16)10-5-4-8-17-13(10)12/h4-9H,3H2,1-2H3
InChIKeyVWJXBHHVZZSEFT-UHFFFAOYSA-N
MW323.73 g/mol
LogP2.92
Rot. Bonds5

About ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate

ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate (PubChem CID 91373215) has the molecular formula C15H14ClNO5 and a molecular weight of 323.73 g/mol. Its IUPAC name is ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate
PubChem CID91373215
Molecular FormulaC15H14ClNO5
Molecular Weight323.73 g/mol
Exact Mass323.06
IUPAC Nameethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)OOc1ccc(Cl)c2cccnc12
InChIInChI=1S/C15H14ClNO5/c1-3-20-14(18)9(2)15(19)22-21-12-7-6-11(16)10-5-4-8-17-13(10)12/h4-9H,3H2,1-2H3
InChIKeyVWJXBHHVZZSEFT-UHFFFAOYSA-N
XLogP2.92
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-chloroquinolin-8-yl)methylamino]propanoate
CID 115959237
ethyl 2-[(5-chloroquinolin-8-yl)oxycarbonylamino]acetate
CID 13338827
2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid
CID 141334465
2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 140972569
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-3-methylpentanamide
CID 3865457
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
CID 71320054
ethyl 4-(5-chloroquinolin-8-yl)-4-hydroxybutanoate
CID 115960222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate (CID 91373215) is ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)OOc1ccc(Cl)c2cccnc12.
What is the InChIKey of ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate?
The InChIKey is VWJXBHHVZZSEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5/c1-3-20-14(18)9(2)15(19)22-21-12-7-6-11(16)10-5-4-8-17-13(10)12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate?
ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate has a molecular weight of 323.73 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate is sourced from PubChem (CID 91373215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).