diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H31NO4 — CID 1351323

IUPACdiethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31NO4/c1-8-27-21(25)18-14(3)24-15(4)19(22(26)28-9-2)20(18)16-10-12-17(13-11-16)23(5,6)7/h10-13,20,24H,8-9H2,1-7H3
InChIKeyKTDOBMMDMJUIGB-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.35
Rot. Bonds5

About diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1351323) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1351323
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namediethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31NO4/c1-8-27-21(25)18-14(3)24-15(4)19(22(26)28-9-2)20(18)16-10-12-17(13-11-16)23(5,6)7/h10-13,20,24H,8-9H2,1-7H3
InChIKeyKTDOBMMDMJUIGB-UHFFFAOYSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lacidipine
CID 5311217
Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
Dimethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 614305
Dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 737062
4-(4-BR-PH)-2,6-Dimethyl-1,4-2H-pyridine-3,5-dicarboxylic acid diethyl ester
CID 988635
Diethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 285815
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylate
CID 3040958
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Dimethyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704258
Diisopropyl 2,6-dimethyl-4-(4-methyl-PH)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523963
Dimethyl 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1351323) is diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KTDOBMMDMJUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-8-27-21(25)18-14(3)24-15(4)19(22(26)28-9-2)20(18)16-10-12-17(13-11-16)23(5,6)7/h10-13,20,24H,8-9H2,1-7H3.
What are the key properties of diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 385.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1351323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).