trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate

C18H16ClNO7 — CID 56934553

IUPACtrimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2Cl)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C18H16ClNO7/c1-25-16(22)11-8-13(21)20(9-10-6-4-5-7-12(10)19)15(18(24)27-3)14(11)17(23)26-2/h4-8H,9H2,1-3H3
InChIKeyUDZZTXSGZRINHT-UHFFFAOYSA-N
MW393.78 g/mol
LogP1.91
Rot. Bonds5

About trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate

trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate (PubChem CID 56934553) has the molecular formula C18H16ClNO7 and a molecular weight of 393.78 g/mol. Its IUPAC name is trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate
PubChem CID56934553
Molecular FormulaC18H16ClNO7
Molecular Weight393.78 g/mol
Exact Mass393.06
IUPAC Nametrimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2Cl)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C18H16ClNO7/c1-25-16(22)11-8-13(21)20(9-10-6-4-5-7-12(10)19)15(18(24)27-3)14(11)17(23)26-2/h4-8H,9H2,1-3H3
InChIKeyUDZZTXSGZRINHT-UHFFFAOYSA-N
XLogP1.91
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-1-benzyl-4-(3-chlorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1922666
methyl (4Z)-4-(2,6-dichlorobenzylidene)-1-(2-methoxyethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2295061
2-O,3-O-diethyl 5-O,6-O-dimethyl 1-[(2-chlorophenyl)methyl]-4-(cyclohexylamino)-2H-pyridine-2,3,5,6-tetracarboxylate
CID 49817526
methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 5765478
methyl (4Z)-1-benzyl-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5344738
Methyl (4Z)-4-(2,4-dichlorobenzylidene)-1-(2-methoxyethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2249770
Trimethyl 1-[(4-methylphenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate
CID 101547067
Trimethyl 1-benzyl-6-oxopyridine-2,3,4-tricarboxylate
CID 101547069
4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-6-oxopyridine-2,3,4-tricarboxylate
CID 101547074
2-O,3-O-diethyl 4-O-methyl 1-benzyl-6-oxopyridine-2,3,4-tricarboxylate
CID 101547075
Dimethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 135003783
Methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1208710

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate (CID 56934553) is trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate is COC(=O)c1cc(=O)n(Cc2ccccc2Cl)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate?
The InChIKey is UDZZTXSGZRINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO7/c1-25-16(22)11-8-13(21)20(9-10-6-4-5-7-12(10)19)15(18(24)27-3)14(11)17(23)26-2/h4-8H,9H2,1-3H3.
What are the key properties of trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate?
trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate has a molecular weight of 393.78 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-[(2-chlorophenyl)methyl]-6-oxopyridine-2,3,4-tricarboxylate is sourced from PubChem (CID 56934553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).