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

C19H22BrNO4 — CID 988635

IUPACdiethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3
InChIKeyUJDAVWDVWMBSLW-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.81
Rot. Bonds5

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

diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 988635) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID988635
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Namediethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3
InChIKeyUJDAVWDVWMBSLW-UHFFFAOYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lacidipine
CID 5311217
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Dimethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 614305
Diisopropyl 2,6-dimethyl-4-(4-methyl-PH)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523963
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-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
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
2,6-Dimethyl-4-P-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 376363
Diallyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4186881
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 988635) is diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)cc1.
What is the InChIKey of diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UJDAVWDVWMBSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 408.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 988635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).