4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid

C26H23ClN2O7 — CID 69455527

About 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid

4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 69455527) has the molecular formula C26H23ClN2O7 and a molecular weight of 510.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 69455527
• Molecular Formula: C26H23ClN2O7
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.12
• IUPAC Name: 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
• SMILES: COC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)O)C1c1ccccc1Cl
• InChI: InChI=1S/C26H23ClN2O7/c1-14-20(25(32)33)21(17-9-5-6-10-18(17)27)22(26(34)35-2)19(28-14)13-36-12-11-29-23(30)15-7-3-4-8-16(15)24(29)31/h3-10,21,28H,11-13H2,1-2H3,(H,32,33)
• InChIKey: GAVCFXLGTNNNKP-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid (CID 69455527) is 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)O)C1c1ccccc1Cl.

What is the InChIKey of 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is GAVCFXLGTNNNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O7/c1-14-20(25(32)33)21(17-9-5-6-10-18(17)27)22(26(34)35-2)19(28-14)13-36-12-11-29-23(30)15-7-3-4-8-16(15)24(29)31/h3-10,21,28H,11-13H2,1-2H3,(H,32,33).

What are the key properties of 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 510.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69455527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).