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

C27H34BrNO4 — CID 4048248

IUPACdicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(Br)c2)C(C(=O)OC2CCCCC2)=C(C)N1
InChIInChI=1S/C27H34BrNO4/c1-17-23(26(30)32-21-12-5-3-6-13-21)25(19-10-9-11-20(28)16-19)24(18(2)29-17)27(31)33-22-14-7-4-8-15-22/h9-11,16,21-22,25,29H,3-8,12-15H2,1-2H3
InChIKeyJRQRSBLOTXHXFY-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.44
Rot. Bonds5

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

dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4048248) has the molecular formula C27H34BrNO4 and a molecular weight of 516.48 g/mol. Its IUPAC name is dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4048248
Molecular FormulaC27H34BrNO4
Molecular Weight516.48 g/mol
Exact Mass515.17
IUPAC Namedicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(Br)c2)C(C(=O)OC2CCCCC2)=C(C)N1
InChIInChI=1S/C27H34BrNO4/c1-17-23(26(30)32-21-12-5-3-6-13-21)25(19-10-9-11-20(28)16-19)24(18(2)29-17)27(31)33-22-14-7-4-8-15-22/h9-11,16,21-22,25,29H,3-8,12-15H2,1-2H3
InChIKeyJRQRSBLOTXHXFY-UHFFFAOYSA-N
XLogP6.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cycloheptyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3887647
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
cyclooctyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847491
cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722645
cyclohexyl 3-bromobenzoate
CID 59510745
cycloheptyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855679
cyclopentyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1070063
cyclohexyl (4R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049477
3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515225
cyclopentyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855099
cycloheptyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036253
cyclopentyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049450

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4048248) is dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc(Br)c2)C(C(=O)OC2CCCCC2)=C(C)N1.
What is the InChIKey of dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JRQRSBLOTXHXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrNO4/c1-17-23(26(30)32-21-12-5-3-6-13-21)25(19-10-9-11-20(28)16-19)24(18(2)29-17)27(31)33-22-14-7-4-8-15-22/h9-11,16,21-22,25,29H,3-8,12-15H2,1-2H3.
What are the key properties of dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 516.48 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4048248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).