2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid

C15H14ClNO5 — CID 141334465

IUPAC2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid
SMILESCCCOC(=O)C(Oc1ccc(Cl)c2cccnc12)C(=O)O
InChIInChI=1S/C15H14ClNO5/c1-2-8-21-15(20)13(14(18)19)22-11-6-5-10(16)9-4-3-7-17-12(9)11/h3-7,13H,2,8H2,1H3,(H,18,19)
InChIKeyNFPIGEWDQKXLGJ-UHFFFAOYSA-N
MW323.73 g/mol
LogP2.67
Rot. Bonds6

About 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid

2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid (PubChem CID 141334465) has the molecular formula C15H14ClNO5 and a molecular weight of 323.73 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid.

Molecular Properties

Compound Name2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid
PubChem CID141334465
Molecular FormulaC15H14ClNO5
Molecular Weight323.73 g/mol
Exact Mass323.06
IUPAC Name2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid
SMILESCCCOC(=O)C(Oc1ccc(Cl)c2cccnc12)C(=O)O
InChIInChI=1S/C15H14ClNO5/c1-2-8-21-15(20)13(14(18)19)22-11-6-5-10(16)9-4-3-7-17-12(9)11/h3-7,13H,2,8H2,1H3,(H,18,19)
InChIKeyNFPIGEWDQKXLGJ-UHFFFAOYSA-N
XLogP2.67
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid?
The IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid (CID 141334465) is 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid.
What is the SMILES notation for 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid?
The canonical SMILES for 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid is CCCOC(=O)C(Oc1ccc(Cl)c2cccnc12)C(=O)O.
What is the InChIKey of 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid?
The InChIKey is NFPIGEWDQKXLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5/c1-2-8-21-15(20)13(14(18)19)22-11-6-5-10(16)9-4-3-7-17-12(9)11/h3-7,13H,2,8H2,1H3,(H,18,19).
What are the key properties of 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid?
2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid has a molecular weight of 323.73 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid is sourced from PubChem (CID 141334465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).