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

C21H21NO5 — CID 140877891

IUPACmethyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-14-11-16-18(22-13-17(20(16)23)21(24)25-2)12-19(14)27-10-9-26-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)
InChIKeyZNKRTOHNQYGXHZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.33
Rot. Bonds7

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

methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (PubChem CID 140877891) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
PubChem CID140877891
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-14-11-16-18(22-13-17(20(16)23)21(24)25-2)12-19(14)27-10-9-26-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)
InChIKeyZNKRTOHNQYGXHZ-UHFFFAOYSA-N
XLogP3.33
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (CID 140877891) is methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is CCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is ZNKRTOHNQYGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-14-11-16-18(22-13-17(20(16)23)21(24)25-2)12-19(14)27-10-9-26-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23).
What are the key properties of methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140877891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).