ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate

C27H28N2O10 — CID 159602543

IUPACethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(O)c(O)ccc2c1=O.CCn1cc(C(=O)OC)c(=O)c2ccc(O)c(O)c21
InChIInChI=1S/C14H15NO5.C13H13NO5/c1-3-15-7-9(14(19)20-4-2)12(17)8-5-6-10(16)13(18)11(8)15;1-3-14-6-8(13(18)19-2)11(16)7-4-5-9(15)12(17)10(7)14/h5-7,16,18H,3-4H2,1-2H3;4-6,15,17H,3H2,1-2H3
InChIKeyMLRASRWGRQHJHB-UHFFFAOYSA-N
MW540.53 g/mol
LogP2.83
Rot. Bonds5

About ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate (PubChem CID 159602543) has the molecular formula C27H28N2O10 and a molecular weight of 540.53 g/mol. Its IUPAC name is ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate
PubChem CID159602543
Molecular FormulaC27H28N2O10
Molecular Weight540.53 g/mol
Exact Mass540.17
IUPAC Nameethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(O)c(O)ccc2c1=O.CCn1cc(C(=O)OC)c(=O)c2ccc(O)c(O)c21
InChIInChI=1S/C14H15NO5.C13H13NO5/c1-3-15-7-9(14(19)20-4-2)12(17)8-5-6-10(16)13(18)11(8)15;1-3-14-6-8(13(18)19-2)11(16)7-4-5-9(15)12(17)10(7)14/h5-7,16,18H,3-4H2,1-2H3;4-6,15,17H,3H2,1-2H3
InChIKeyMLRASRWGRQHJHB-UHFFFAOYSA-N
XLogP2.83
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
CID 86732826
ethyl 1-ethyl-8-[(4-methoxyphenyl)methoxy]-7-methyl-4-oxoquinoline-3-carboxylate;(4-methoxyphenyl)methyl 1-ethyl-8-[(4-methoxyphenyl)methoxy]-7-methyl-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-8-[(4-methoxyphenyl)methoxy]-7-methyl-4-oxoquinoline-3-carboxylate
CID 159726939
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 25006913
ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
CID 14913285
ethyl 6-chloro-1-ethyl-10-methyl-4-oxopyrido[3,4-g]quinoline-3-carboxylate
CID 10405257
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 4-ethoxy-9-ethyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 146001120
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 1-(3-fluoropropyl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 118643323
ethyl 6-amino-1-ethyl-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13041126
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate (CID 159602543) is ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(O)c(O)ccc2c1=O.CCn1cc(C(=O)OC)c(=O)c2ccc(O)c(O)c21.
What is the InChIKey of ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate?
The InChIKey is MLRASRWGRQHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5.C13H13NO5/c1-3-15-7-9(14(19)20-4-2)12(17)8-5-6-10(16)13(18)11(8)15;1-3-14-6-8(13(18)19-2)11(16)7-4-5-9(15)12(17)10(7)14/h5-7,16,18H,3-4H2,1-2H3;4-6,15,17H,3H2,1-2H3.
What are the key properties of ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate has a molecular weight of 540.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 159602543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).