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

C23H26BrF3N2O6 — CID 70067778

IUPAC3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26BrF3N2O6/c1-3-34-22(31)19-18(15-9-8-10-16(13-15)29(32)33)17(14(2)28-20(19)23(25,26)27)21(30)35-12-7-5-4-6-11-24/h8-10,13,18,28H,3-7,11-12H2,1-2H3
InChIKeyCCIQBHBAGQLWIX-UHFFFAOYSA-N
MW563.37 g/mol
LogP5.43
Rot. Bonds11

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

3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70067778) has the molecular formula C23H26BrF3N2O6 and a molecular weight of 563.37 g/mol. Its IUPAC name is 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70067778
Molecular FormulaC23H26BrF3N2O6
Molecular Weight563.37 g/mol
Exact Mass562.09
IUPAC Name3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26BrF3N2O6/c1-3-34-22(31)19-18(15-9-8-10-16(13-15)29(32)33)17(14(2)28-20(19)23(25,26)27)21(30)35-12-7-5-4-6-11-24/h8-10,13,18,28H,3-7,11-12H2,1-2H3
InChIKeyCCIQBHBAGQLWIX-UHFFFAOYSA-N
XLogP5.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
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-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70070805
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70054780
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
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060736
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70067778) is 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCBr)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CCIQBHBAGQLWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N2O6/c1-3-34-22(31)19-18(15-9-8-10-16(13-15)29(32)33)17(14(2)28-20(19)23(25,26)27)21(30)35-12-7-5-4-6-11-24/h8-10,13,18,28H,3-7,11-12H2,1-2H3.
What are the key properties of 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 563.37 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70067778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).