sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate

C19H18NNaO5 — CID 135810799

IUPACsodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)cc(C3=C(O)CC(C)(C)CC3=O)[n-]c2c1.[Na+]
InChIInChI=1S/C19H19NO5.Na/c1-19(2)8-15(22)17(16(23)9-19)13-7-14(21)11-5-4-10(18(24)25-3)6-12(11)20-13;/h4-7H,8-9H2,1-3H3,(H2,20,21,22,23);/q;+1/p-1
InChIKeyCWUUDLLGERYDIB-UHFFFAOYSA-M
MW363.35 g/mol
LogP-0.39
Rot. Bonds2

About sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate

sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate (PubChem CID 135810799) has the molecular formula C19H18NNaO5 and a molecular weight of 363.35 g/mol. Its IUPAC name is sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate.

Molecular Properties

Compound Namesodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate
PubChem CID135810799
Molecular FormulaC19H18NNaO5
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Namesodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)cc(C3=C(O)CC(C)(C)CC3=O)[n-]c2c1.[Na+]
InChIInChI=1S/C19H19NO5.Na/c1-19(2)8-15(22)17(16(23)9-19)13-7-14(21)11-5-4-10(18(24)25-3)6-12(11)20-13;/h4-7H,8-9H2,1-3H3,(H2,20,21,22,23);/q;+1/p-1
InChIKeyCWUUDLLGERYDIB-UHFFFAOYSA-M
XLogP-0.39
TPSA94.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate with MolForge

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Related Compounds

methyl 2-ethyl-4-oxo-1H-quinoline-7-carboxylate
CID 126753254
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135759138
methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
CID 155547061
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
dimethyl dibenzotellurophene-3,7-dicarboxylate
CID 162715291
methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate
CID 17229006
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
CID 135759156
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788

Frequently Asked Questions

What is the IUPAC name of sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate?
The IUPAC name of sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate (CID 135810799) is sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate.
What is the SMILES notation for sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate?
The canonical SMILES for sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate is COC(=O)c1ccc2c(=O)cc(C3=C(O)CC(C)(C)CC3=O)[n-]c2c1.[Na+].
What is the InChIKey of sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate?
The InChIKey is CWUUDLLGERYDIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO5.Na/c1-19(2)8-15(22)17(16(23)9-19)13-7-14(21)11-5-4-10(18(24)25-3)6-12(11)20-13;/h4-7H,8-9H2,1-3H3,(H2,20,21,22,23);/q;+1/p-1.
What are the key properties of sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate?
sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate has a molecular weight of 363.35 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxoquinolin-1-ide-7-carboxylate is sourced from PubChem (CID 135810799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).