4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid

C20H21ClNO6+ — CID 1478

IUPAC4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid
SMILESCC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
InChIKeyHMSIYRVIPQHZBI-UHFFFAOYSA-O
MW406.84 g/mol
LogP3.58
Rot. Bonds6

About 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid

4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid (PubChem CID 1478) has the molecular formula C20H21ClNO6+ and a molecular weight of 406.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid
PubChem CID1478
Molecular FormulaC20H21ClNO6+
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid
SMILESCC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
InChIKeyHMSIYRVIPQHZBI-UHFFFAOYSA-O
XLogP3.58
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid (CID 1478) is 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid is CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid?
The InChIKey is HMSIYRVIPQHZBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1.
What are the key properties of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid?
4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid has a molecular weight of 406.84 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid is sourced from PubChem (CID 1478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).