methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate

C19H16ClNO5 — CID 140877913

IUPACmethyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OCCOc3ccccc3)c(Cl)cc2c1=O
InChIInChI=1S/C19H16ClNO5/c1-24-19(23)14-11-21-16-10-17(15(20)9-13(16)18(14)22)26-8-7-25-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,21,22)
InChIKeyNXHMILIVQKWYQY-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.43
Rot. Bonds6

About methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate

methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (PubChem CID 140877913) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
PubChem CID140877913
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Namemethyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OCCOc3ccccc3)c(Cl)cc2c1=O
InChIInChI=1S/C19H16ClNO5/c1-24-19(23)14-11-21-16-10-17(15(20)9-13(16)18(14)22)26-8-7-25-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,21,22)
InChIKeyNXHMILIVQKWYQY-UHFFFAOYSA-N
XLogP3.43
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (CID 140877913) is methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(OCCOc3ccccc3)c(Cl)cc2c1=O.
What is the InChIKey of methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is NXHMILIVQKWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-24-19(23)14-11-21-16-10-17(15(20)9-13(16)18(14)22)26-8-7-25-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,21,22).
What are the key properties of methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 373.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140877913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).