5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid

C19H23NO5 — CID 19856728

IUPAC5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccc(C)cc1
InChIInChI=1S/C19H23NO5/c1-11-5-7-14(8-6-11)17-15(18(21)22)12(2)20-13(3)16(17)19(23)25-10-9-24-4/h5-8,17,20H,9-10H2,1-4H3,(H,21,22)
InChIKeyXESPSRJVUDFPRM-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.50
Rot. Bonds6

About 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856728) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856728
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccc(C)cc1
InChIInChI=1S/C19H23NO5/c1-11-5-7-14(8-6-11)17-15(18(21)22)12(2)20-13(3)16(17)19(23)25-10-9-24-4/h5-8,17,20H,9-10H2,1-4H3,(H,21,22)
InChIKeyXESPSRJVUDFPRM-UHFFFAOYSA-N
XLogP2.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 19856728) is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccc(C)cc1.
What is the InChIKey of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is XESPSRJVUDFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11-5-7-14(8-6-11)17-15(18(21)22)12(2)20-13(3)16(17)19(23)25-10-9-24-4/h5-8,17,20H,9-10H2,1-4H3,(H,21,22).
What are the key properties of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).