ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium

C13H13INO3Y- — CID 59049769

IUPACethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium
SMILESCCOC(=O)C1=CN(C)c2c(I)c[c-]cc2C1O.[Y]
InChIInChI=1S/C13H13INO3.Y/c1-3-18-13(17)9-7-15(2)11-8(12(9)16)5-4-6-10(11)14;/h5-7,12,16H,3H2,1-2H3;/q-1;
InChIKeyQOTFNJXXRNSUTH-UHFFFAOYSA-N
MW447.06 g/mol
LogP2.02
Rot. Bonds2

About ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium

ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium (PubChem CID 59049769) has the molecular formula C13H13INO3Y- and a molecular weight of 447.06 g/mol. Its IUPAC name is ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium.

Molecular Properties

Compound Nameethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium
PubChem CID59049769
Molecular FormulaC13H13INO3Y-
Molecular Weight447.06 g/mol
Exact Mass446.90
IUPAC Nameethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium
SMILESCCOC(=O)C1=CN(C)c2c(I)c[c-]cc2C1O.[Y]
InChIInChI=1S/C13H13INO3.Y/c1-3-18-13(17)9-7-15(2)11-8(12(9)16)5-4-6-10(11)14;/h5-7,12,16H,3H2,1-2H3;/q-1;
InChIKeyQOTFNJXXRNSUTH-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.06
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium with MolForge

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Related Compounds

ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate
CID 140992397
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
ethyl 7-chloro-6-fluoro-4-hydroxy-1-(4-phenoxyphenyl)-4H-quinoline-3-carboxylate
CID 156535748
ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride
CID 110177775
diethyl 4-(2-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299443
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
diethyl 6-tert-butyl-3-hydroxy-3H-indene-1,2-dicarboxylate
CID 134982932
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1039509
diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
CID 134983670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium?
The IUPAC name of ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium (CID 59049769) is ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium.
What is the SMILES notation for ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium?
The canonical SMILES for ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium is CCOC(=O)C1=CN(C)c2c(I)c[c-]cc2C1O.[Y].
What is the InChIKey of ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium?
The InChIKey is QOTFNJXXRNSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13INO3.Y/c1-3-18-13(17)9-7-15(2)11-8(12(9)16)5-4-6-10(11)14;/h5-7,12,16H,3H2,1-2H3;/q-1;.
What are the key properties of ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium?
ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium has a molecular weight of 447.06 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium is sourced from PubChem (CID 59049769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).