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

C22H24BrClF3NO4 — CID 70070805

IUPAC3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1cccc(Cl)c1
InChIInChI=1S/C22H24BrClF3NO4/c1-13-16(21(30)32-11-6-4-3-5-10-23)17(14-8-7-9-15(24)12-14)18(20(29)31-2)19(28-13)22(25,26)27/h7-9,12,17,28H,3-6,10-11H2,1-2H3
InChIKeyLQMWWEPQLSYJFS-UHFFFAOYSA-N
MW538.79 g/mol
LogP5.79
Rot. Bonds9

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

3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70070805) has the molecular formula C22H24BrClF3NO4 and a molecular weight of 538.79 g/mol. Its IUPAC name is 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70070805
Molecular FormulaC22H24BrClF3NO4
Molecular Weight538.79 g/mol
Exact Mass537.05
IUPAC Name3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1cccc(Cl)c1
InChIInChI=1S/C22H24BrClF3NO4/c1-13-16(21(30)32-11-6-4-3-5-10-23)17(14-8-7-9-15(24)12-14)18(20(29)31-2)19(28-13)22(25,26)27/h7-9,12,17,28H,3-6,10-11H2,1-2H3
InChIKeyLQMWWEPQLSYJFS-UHFFFAOYSA-N
XLogP5.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 55.79
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-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70069903
3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70067778
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
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913049
5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19894056
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
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680744
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
5-O-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871239

Frequently Asked Questions

What is the IUPAC name of 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70070805) is 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-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)C1c1cccc(Cl)c1.
What is the InChIKey of 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LQMWWEPQLSYJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClF3NO4/c1-13-16(21(30)32-11-6-4-3-5-10-23)17(14-8-7-9-15(24)12-14)18(20(29)31-2)19(28-13)22(25,26)27/h7-9,12,17,28H,3-6,10-11H2,1-2H3.
What are the key properties of 3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 538.79 g/mol, XLogP of 5.79, 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-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).