5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate

C24H20Cl3NO4 — CID 15950893

IUPAC5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(CCl)nc(C)c(C(=O)OCc2ccccc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl3NO4/c1-3-31-24(30)22-19(12-25)28-14(2)20(21(22)17-10-9-16(26)11-18(17)27)23(29)32-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyMLAXTRGOAHHIDA-UHFFFAOYSA-N
MW492.79 g/mol
LogP6.64
Rot. Bonds7

About 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate (PubChem CID 15950893) has the molecular formula C24H20Cl3NO4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate
PubChem CID15950893
Molecular FormulaC24H20Cl3NO4
Molecular Weight492.79 g/mol
Exact Mass491.05
IUPAC Name5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(CCl)nc(C)c(C(=O)OCc2ccccc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl3NO4/c1-3-31-24(30)22-19(12-25)28-14(2)20(21(22)17-10-9-16(26)11-18(17)27)23(29)32-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyMLAXTRGOAHHIDA-UHFFFAOYSA-N
XLogP6.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate with MolForge

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Related Compounds

2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid
CID 14271878
6-(carboxymethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid
CID 14271881
benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate
CID 143338146
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
CID 11223924
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
ethyl 4-chloro-2-(2,4-dichlorophenyl)-6-methylquinoline-3-carboxylate
CID 141399841
benzyl 3,5-dichloro-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridine-8-carboxylate
CID 146234930
ethyl 2,4,6-trichlorobenzoate
CID 91733956

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate (CID 15950893) is 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(CCl)nc(C)c(C(=O)OCc2ccccc2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
The InChIKey is MLAXTRGOAHHIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3NO4/c1-3-31-24(30)22-19(12-25)28-14(2)20(21(22)17-10-9-16(26)11-18(17)27)23(29)32-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate has a molecular weight of 492.79 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 15950893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).