5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H23Cl2NO6 — CID 154636828

IUPAC5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2NO6/c1-5-6-16(25)29-10-30-21(27)18-12(3)24-11(2)17(20(26)28-4)19(18)13-7-8-14(22)15(23)9-13/h7-9,19,24H,5-6,10H2,1-4H3
InChIKeyWXLSWAHPJQTWGX-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.25
Rot. Bonds7

About 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154636828) has the molecular formula C21H23Cl2NO6 and a molecular weight of 456.32 g/mol. Its IUPAC name is 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154636828
Molecular FormulaC21H23Cl2NO6
Molecular Weight456.32 g/mol
Exact Mass455.09
IUPAC Name5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2NO6/c1-5-6-16(25)29-10-30-21(27)18-12(3)24-11(2)17(20(26)28-4)19(18)13-7-8-14(22)15(23)9-13/h7-9,19,24H,5-6,10H2,1-4H3
InChIKeyWXLSWAHPJQTWGX-UHFFFAOYSA-N
XLogP4.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 167600109
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
dimethyl 4-(3-ethoxy-4-methylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3575231
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634

Frequently Asked Questions

What is the IUPAC name of 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 154636828) is 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WXLSWAHPJQTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO6/c1-5-6-16(25)29-10-30-21(27)18-12(3)24-11(2)17(20(26)28-4)19(18)13-7-8-14(22)15(23)9-13/h7-9,19,24H,5-6,10H2,1-4H3.
What are the key properties of 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 456.32 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154636828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).