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

C20H20BrClF3NO4 — CID 70069318

IUPAC3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCBr)C1c1ccccc1Cl
InChIInChI=1S/C20H20BrClF3NO4/c1-11-14(19(28)30-10-6-5-9-21)15(12-7-3-4-8-13(12)22)16(18(27)29-2)17(26-11)20(23,24)25/h3-4,7-8,15,26H,5-6,9-10H2,1-2H3
InChIKeyRBSGGLNSYHYUCX-UHFFFAOYSA-N
MW510.73 g/mol
LogP5.01
Rot. Bonds7

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

3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70069318) has the molecular formula C20H20BrClF3NO4 and a molecular weight of 510.73 g/mol. Its IUPAC name is 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70069318
Molecular FormulaC20H20BrClF3NO4
Molecular Weight510.73 g/mol
Exact Mass509.02
IUPAC Name3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCBr)C1c1ccccc1Cl
InChIInChI=1S/C20H20BrClF3NO4/c1-11-14(19(28)30-10-6-5-9-21)15(12-7-3-4-8-13(12)22)16(18(27)29-2)17(26-11)20(23,24)25/h3-4,7-8,15,26H,5-6,9-10H2,1-2H3
InChIKeyRBSGGLNSYHYUCX-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.01
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-(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-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70070805
4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664236
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70474990
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922756
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
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70069318) is 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(4-bromobutyl) 5-O-methyl 4-(2-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)OCCCCBr)C1c1ccccc1Cl.
What is the InChIKey of 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RBSGGLNSYHYUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClF3NO4/c1-11-14(19(28)30-10-6-5-9-21)15(12-7-3-4-8-13(12)22)16(18(27)29-2)17(26-11)20(23,24)25/h3-4,7-8,15,26H,5-6,9-10H2,1-2H3.
What are the key properties of 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 510.73 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70069318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).