Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H18INO4 — CID 14994254

IUPACdimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2I)C(=O)OC
InChIInChI=1S/C17H18INO4/c1-9-13(16(20)22-3)15(11-7-5-6-8-12(11)18)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKeyXKRZWVJRBBDIIK-UHFFFAOYSA-N
MW427.23 g/mol
LogP3.00
Rot. Bonds5

About Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14994254) has the molecular formula C17H18INO4 and a molecular weight of 427.23 g/mol. Its IUPAC name is dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14994254
Molecular FormulaC17H18INO4
Molecular Weight427.23 g/mol
Exact Mass427.03
IUPAC Namedimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2I)C(=O)OC
InChIInChI=1S/C17H18INO4/c1-9-13(16(20)22-3)15(11-7-5-6-8-12(11)18)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKeyXKRZWVJRBBDIIK-UHFFFAOYSA-N
XLogP3.00
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity529

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130

Frequently Asked Questions

What is the IUPAC name of Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14994254) is dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2I)C(=O)OC.
What is the InChIKey of Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XKRZWVJRBBDIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO4/c1-9-13(16(20)22-3)15(11-7-5-6-8-12(11)18)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3.
What are the key properties of Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 427.23 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14994254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).