4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C17H17Cl2NO6 — CID 154124082

IUPAC4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOC(OC)C1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C17H17Cl2NO6/c1-7-10(15(21)22)11(8-5-4-6-9(18)13(8)19)12(16(23)24)14(20-7)17(25-2)26-3/h4-6,11,17,20H,1-3H3,(H,21,22)(H,23,24)
InChIKeyZZNQRAVPEGIEJC-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.00
Rot. Bonds6

About 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 154124082) has the molecular formula C17H17Cl2NO6 and a molecular weight of 402.23 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID154124082
Molecular FormulaC17H17Cl2NO6
Molecular Weight402.23 g/mol
Exact Mass401.04
IUPAC Name4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOC(OC)C1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C17H17Cl2NO6/c1-7-10(15(21)22)11(8-5-4-6-9(18)13(8)19)12(16(23)24)14(20-7)17(25-2)26-3/h4-6,11,17,20H,1-3H3,(H,21,22)(H,23,24)
InChIKeyZZNQRAVPEGIEJC-UHFFFAOYSA-N
XLogP3.00
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664236
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 66809656
(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 100912025
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
(4S)-4-(2,3-dichlorophenyl)-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 10049702
4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
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
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 53426134

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 154124082) is 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is COC(OC)C1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is ZZNQRAVPEGIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO6/c1-7-10(15(21)22)11(8-5-4-6-9(18)13(8)19)12(16(23)24)14(20-7)17(25-2)26-3/h4-6,11,17,20H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 402.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 154124082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).