4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid

C16H12Cl2F3NO4 — CID 139664236

IUPAC4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2F3NO4/c1-6-9(14(23)24)10(7-4-3-5-8(17)12(7)18)11(15(25)26-2)13(22-6)16(19,20)21/h3-5,10,22H,1-2H3,(H,23,24)
InChIKeyWPFQWBZBWZPUGL-UHFFFAOYSA-N
MW410.18 g/mol
LogP4.03
Rot. Bonds3

About 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid

4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 139664236) has the molecular formula C16H12Cl2F3NO4 and a molecular weight of 410.18 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID139664236
Molecular FormulaC16H12Cl2F3NO4
Molecular Weight410.18 g/mol
Exact Mass409.01
IUPAC Name4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2F3NO4/c1-6-9(14(23)24)10(7-4-3-5-8(17)12(7)18)11(15(25)26-2)13(22-6)16(19,20)21/h3-5,10,22H,1-2H3,(H,23,24)
InChIKeyWPFQWBZBWZPUGL-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70069318
(4S)-4-(2,3-dichlorophenyl)-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 10049702
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70054780
3-O-methyl 5-O-(2-methylprop-2-enyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70082073
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 139663335
dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 68640985

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid (CID 139664236) is 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is WPFQWBZBWZPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO4/c1-6-9(14(23)24)10(7-4-3-5-8(17)12(7)18)11(15(25)26-2)13(22-6)16(19,20)21/h3-5,10,22H,1-2H3,(H,23,24).
What are the key properties of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 410.18 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 139664236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).