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

C23H30BrNO4 — CID 3623197

IUPACditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccc(Br)c2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C23H30BrNO4/c1-13-17(20(26)28-22(3,4)5)19(15-10-9-11-16(24)12-15)18(14(2)25-13)21(27)29-23(6,7)8/h9-12,19,25H,1-8H3
InChIKeyHVAZDPNCAXYFEW-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.37
Rot. Bonds3

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

ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3623197) has the molecular formula C23H30BrNO4 and a molecular weight of 464.40 g/mol. Its IUPAC name is ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3623197
Molecular FormulaC23H30BrNO4
Molecular Weight464.40 g/mol
Exact Mass463.14
IUPAC Nameditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccc(Br)c2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C23H30BrNO4/c1-13-17(20(26)28-22(3,4)5)19(15-10-9-11-16(24)12-15)18(14(2)25-13)21(27)29-23(6,7)8/h9-12,19,25H,1-8H3
InChIKeyHVAZDPNCAXYFEW-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3402028
dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4048248
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3249136
methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 14937706
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060979
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102893
[(2R)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102895
tert-butyl 3-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68647261
6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124717352

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3623197) is ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2cccc(Br)c2)C(C(=O)OC(C)(C)C)=C(C)N1.
What is the InChIKey of ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HVAZDPNCAXYFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO4/c1-13-17(20(26)28-22(3,4)5)19(15-10-9-11-16(24)12-15)18(14(2)25-13)21(27)29-23(6,7)8/h9-12,19,25H,1-8H3.
What are the key properties of ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 464.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3623197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).