ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate

C14H12ClNO4 — CID 117473809

IUPACethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2nc(OC)ccc2c1Cl
InChIInChI=1S/C14H12ClNO4/c1-3-20-14(18)13(17)9-4-6-10-8(12(9)15)5-7-11(16-10)19-2/h4-7H,3H2,1-2H3
InChIKeyJXGOQEVQVYQTQP-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate

ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate (PubChem CID 117473809) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate
PubChem CID117473809
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Nameethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2nc(OC)ccc2c1Cl
InChIInChI=1S/C14H12ClNO4/c1-3-20-14(18)13(17)9-4-6-10-8(12(9)15)5-7-11(16-10)19-2/h4-7H,3H2,1-2H3
InChIKeyJXGOQEVQVYQTQP-UHFFFAOYSA-N
XLogP2.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate (CID 117473809) is ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2nc(OC)ccc2c1Cl.
What is the InChIKey of ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate?
The InChIKey is JXGOQEVQVYQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-3-20-14(18)13(17)9-4-6-10-8(12(9)15)5-7-11(16-10)19-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate?
ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate has a molecular weight of 293.71 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-methoxyquinolin-6-yl)-2-oxoacetate is sourced from PubChem (CID 117473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).