ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate

C17H19NO5 — CID 12554164

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(=O)c2ccccc2n1C
InChIInChI=1S/C17H19NO5/c1-4-22-14(19)10-13-15(17(21)23-5-2)16(20)11-8-6-7-9-12(11)18(13)3/h6-9H,4-5,10H2,1-3H3
InChIKeyOOIVOONYCLBPNM-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.82
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 12554164) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate
PubChem CID12554164
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(=O)c2ccccc2n1C
InChIInChI=1S/C17H19NO5/c1-4-22-14(19)10-13-15(17(21)23-5-2)16(20)11-8-6-7-9-12(11)18(13)3/h6-9H,4-5,10H2,1-3H3
InChIKeyOOIVOONYCLBPNM-UHFFFAOYSA-N
XLogP1.82
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 220876
Ethyl 4-hydroxy-2-methylquinoline-3-carboxylate
CID 2986317
Ethyl 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 854165
Methyl 4-hydroxyquinoline-3-carboxylate
CID 279958
6-Benzyl-3-ethoxycarbonyl-4-quinolone
CID 11529633
Gnf-PF-4421
CID 684193
Ethyl 6-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 690399
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
Octyl p-dimethylaminobenzoate
CID 42851
Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
CID 5140913
propyl 6-benzyl-4-oxo-1H-quinoline-3-carboxylate
CID 11594914
ethyl 4-oxo-6-propyl-1H-quinoline-3-carboxylate
CID 11572455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate (CID 12554164) is ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c(=O)c2ccccc2n1C.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is OOIVOONYCLBPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-22-14(19)10-13-15(17(21)23-5-2)16(20)11-8-6-7-9-12(11)18(13)3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 12554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).