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

C15H12Cl3NO4 — CID 91163257

IUPAC6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(CCl)=C(C(=O)O)C(c2ccc(Cl)cc2Cl)C1C(=O)O
InChIInChI=1S/C15H12Cl3NO4/c1-6-11(14(20)21)12(8-3-2-7(17)4-9(8)18)13(15(22)23)10(5-16)19-6/h2-4,11-12H,5H2,1H3,(H,20,21)(H,22,23)
InChIKeyWYXCWNUATJPJDW-UHFFFAOYSA-N
MW376.62 g/mol
LogP3.83
Rot. Bonds4

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

6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 91163257) has the molecular formula C15H12Cl3NO4 and a molecular weight of 376.62 g/mol. Its IUPAC name is 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID91163257
Molecular FormulaC15H12Cl3NO4
Molecular Weight376.62 g/mol
Exact Mass374.98
IUPAC Name6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(CCl)=C(C(=O)O)C(c2ccc(Cl)cc2Cl)C1C(=O)O
InChIInChI=1S/C15H12Cl3NO4/c1-6-11(14(20)21)12(8-3-2-7(17)4-9(8)18)13(15(22)23)10(5-16)19-6/h2-4,11-12H,5H2,1H3,(H,20,21)(H,22,23)
InChIKeyWYXCWNUATJPJDW-UHFFFAOYSA-N
XLogP3.83
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl (4R,7R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088637
(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 1489129
2-methoxyethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087696
4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid
CID 54058355
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086396
trans-(1R,2S)-1-amino-2-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 95002471
5-cyano-4-(2,4-dichlorophenyl)-2,6-dimethyl-3-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91202404
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91564708
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid
CID 91299461
6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid
CID 90043340
ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91209659

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 91163257) is 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(CCl)=C(C(=O)O)C(c2ccc(Cl)cc2Cl)C1C(=O)O.
What is the InChIKey of 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is WYXCWNUATJPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NO4/c1-6-11(14(20)21)12(8-3-2-7(17)4-9(8)18)13(15(22)23)10(5-16)19-6/h2-4,11-12H,5H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 376.62 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-(2,4-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 91163257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).