5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C22H23Cl2NO6 — CID 54194832

IUPAC5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCC#CCO)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2NO6/c1-4-31-22(28)19-16(12-30-11-6-5-10-26)25-13(2)17(21(27)29-3)18(19)14-8-7-9-15(23)20(14)24/h7-9,17-18,26H,4,10-12H2,1-3H3
InChIKeyPLBOFAYZNDGWPK-UHFFFAOYSA-N
MW468.33 g/mol
LogP3.17
Rot. Bonds7

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54194832) has the molecular formula C22H23Cl2NO6 and a molecular weight of 468.33 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54194832
Molecular FormulaC22H23Cl2NO6
Molecular Weight468.33 g/mol
Exact Mass467.09
IUPAC Name5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCC#CCO)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2NO6/c1-4-31-22(28)19-16(12-30-11-6-5-10-26)25-13(2)17(21(27)29-3)18(19)14-8-7-9-15(23)20(14)24/h7-9,17-18,26H,4,10-12H2,1-3H3
InChIKeyPLBOFAYZNDGWPK-UHFFFAOYSA-N
XLogP3.17
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492910
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57071468
5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57039817
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54491771
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54547757
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54269058
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
5-O-ethyl 3-O-methyl 6-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54079956
ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
CID 91325089
5-O-ethyl 3-O-methyl 6-[2-[4-(5-amino-2-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411258

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54194832) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCC#CCO)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PLBOFAYZNDGWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO6/c1-4-31-22(28)19-16(12-30-11-6-5-10-26)25-13(2)17(21(27)29-3)18(19)14-8-7-9-15(23)20(14)24/h7-9,17-18,26H,4,10-12H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 468.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54194832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).