ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate

C22H23NO5 — CID 46192913

IUPACethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C)c(OCCOc3ccccc3C)cc2c1=O
InChIInChI=1S/C22H23NO5/c1-4-26-22(25)17-13-23-18-11-15(3)20(12-16(18)21(17)24)28-10-9-27-19-8-6-5-7-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyATYUDRXDGZDGKX-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.78
Rot. Bonds7

About ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 46192913) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID46192913
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C)c(OCCOc3ccccc3C)cc2c1=O
InChIInChI=1S/C22H23NO5/c1-4-26-22(25)17-13-23-18-11-15(3)20(12-16(18)21(17)24)28-10-9-27-19-8-6-5-7-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyATYUDRXDGZDGKX-UHFFFAOYSA-N
XLogP3.78
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.78
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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Related Compounds

ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 7-methoxy-6-[2-(2-methylphenyl)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 25105443
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
CID 141212218
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284658
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 6-[(2-methoxybenzoyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849933

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate (CID 46192913) is ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(C)c(OCCOc3ccccc3C)cc2c1=O.
What is the InChIKey of ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ATYUDRXDGZDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-26-22(25)17-13-23-18-11-15(3)20(12-16(18)21(17)24)28-10-9-27-19-8-6-5-7-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 46192913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).