5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C16H15Cl2NO4 — CID 66809656

IUPAC5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(CC(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H15Cl2NO4/c1-7-10(6-12(20)21)14(13(16(22)23)8(2)19-7)9-4-3-5-11(17)15(9)18/h3-5,14,19H,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYJEMESISMBKYAO-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.79
Rot. Bonds4

About 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 66809656) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID66809656
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(CC(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H15Cl2NO4/c1-7-10(6-12(20)21)14(13(16(22)23)8(2)19-7)9-4-3-5-11(17)15(9)18/h3-5,14,19H,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYJEMESISMBKYAO-UHFFFAOYSA-N
XLogP3.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
(4S)-4-(2,3-dichlorophenyl)-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 10049702
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;propane
CID 20975324
(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 100912025
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494
3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 54486898
methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 89242340
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(3H-1,2,4-oxadiazol-2-yl)-1,4-dihydropyridine-3-carboxylic acid
CID 70406896

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 66809656) is 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(CC(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1.
What is the InChIKey of 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YJEMESISMBKYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-7-10(6-12(20)21)14(13(16(22)23)8(2)19-7)9-4-3-5-11(17)15(9)18/h3-5,14,19H,6H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 356.21 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 66809656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).