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

C16H15Cl2NO4 — CID 54135778

IUPAC4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO4/c1-7-11(15(20)21)13(9-5-4-6-10(17)14(9)18)12(8(2)19-7)16(22)23-3/h4-6,11,13H,1-3H3,(H,20,21)
InChIKeyNXOZATXILAQZTG-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.70
Rot. Bonds3

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

4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54135778) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54135778
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO4/c1-7-11(15(20)21)13(9-5-4-6-10(17)14(9)18)12(8(2)19-7)16(22)23-3/h4-6,11,13H,1-3H3,(H,20,21)
InChIKeyNXOZATXILAQZTG-UHFFFAOYSA-N
XLogP3.70
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid (CID 54135778) is 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NXOZATXILAQZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-7-11(15(20)21)13(9-5-4-6-10(17)14(9)18)12(8(2)19-7)16(22)23-3/h4-6,11,13H,1-3H3,(H,20,21).
What are the key properties of 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 356.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54135778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).