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

C18H19Cl2NO4 — CID 92846982

IUPAC5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO4/c1-5-25-18(23)15-10(3)21-9(2)14(17(22)24-4)16(15)11-6-7-12(19)13(20)8-11/h6-8,16,21H,5H2,1-4H3/t16-/m0/s1
InChIKeyJQHBQACQGTVVMU-INIZCTEOSA-N
MW384.26 g/mol
LogP3.96
Rot. Bonds4

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

5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 92846982) has the molecular formula C18H19Cl2NO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID92846982
Molecular FormulaC18H19Cl2NO4
Molecular Weight384.26 g/mol
Exact Mass383.07
IUPAC Name5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO4/c1-5-25-18(23)15-10(3)21-9(2)14(17(22)24-4)16(15)11-6-7-12(19)13(20)8-11/h6-8,16,21H,5H2,1-4H3/t16-/m0/s1
InChIKeyJQHBQACQGTVVMU-INIZCTEOSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154636828
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
dimethyl 4-(3-ethoxy-4-methylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3575231
ethyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099653
ethyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103346
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
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-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
diethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057450
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 92846982) is 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JQHBQACQGTVVMU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)15-10(3)21-9(2)14(17(22)24-4)16(15)11-6-7-12(19)13(20)8-11/h6-8,16,21H,5H2,1-4H3/t16-/m0/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 384.26 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 92846982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).