3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H24BrF4NO4 — CID 70069903

IUPAC3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1ccccc1F
InChIInChI=1S/C22H24BrF4NO4/c1-13-16(21(30)32-12-8-4-3-7-11-23)17(14-9-5-6-10-15(14)24)18(20(29)31-2)19(28-13)22(25,26)27/h5-6,9-10,17,28H,3-4,7-8,11-12H2,1-2H3
InChIKeyFGRZFBJURMQECH-UHFFFAOYSA-N
MW522.33 g/mol
LogP5.27
Rot. Bonds9

About 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70069903) has the molecular formula C22H24BrF4NO4 and a molecular weight of 522.33 g/mol. Its IUPAC name is 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70069903
Molecular FormulaC22H24BrF4NO4
Molecular Weight522.33 g/mol
Exact Mass521.08
IUPAC Name3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1ccccc1F
InChIInChI=1S/C22H24BrF4NO4/c1-13-16(21(30)32-12-8-4-3-7-11-23)17(14-9-5-6-10-15(14)24)18(20(29)31-2)19(28-13)22(25,26)27/h5-6,9-10,17,28H,3-4,7-8,11-12H2,1-2H3
InChIKeyFGRZFBJURMQECH-UHFFFAOYSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70069318
3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70070805
3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70067778
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680716
diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67860298
3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70094281
4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664236
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
methoxymethyl 4-(2-fluorophenyl)-2,6-dimethyl-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 21364284
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
methyl 5-(2-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4549475

Frequently Asked Questions

What is the IUPAC name of 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70069903) is 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1ccccc1F.
What is the InChIKey of 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FGRZFBJURMQECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF4NO4/c1-13-16(21(30)32-12-8-4-3-7-11-23)17(14-9-5-6-10-15(14)24)18(20(29)31-2)19(28-13)22(25,26)27/h5-6,9-10,17,28H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 522.33 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(6-bromohexyl) 5-O-methyl 4-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70069903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).