2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid

C25H22Cl2N2O4 — CID 110166565

About 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid

2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 110166565) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 110166565
• Molecular Formula: C25H22Cl2N2O4
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.10
• IUPAC Name: 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl
• InChI: InChI=1S/C25H22Cl2N2O4/c26-17-9-7-16(8-10-17)14-24(30)29-13-3-5-22(29)20-12-11-18(25(31)32)21(28-20)15-33-23-6-2-1-4-19(23)27/h1-2,4,6-12,22H,3,5,13-15H2,(H,31,32)
• InChIKey: HUASAVVSAJDSDU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 110166565) is 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl.

What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?

The InChIKey is HUASAVVSAJDSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c26-17-9-7-16(8-10-17)14-24(30)29-13-3-5-22(29)20-12-11-18(25(31)32)21(28-20)15-33-23-6-2-1-4-19(23)27/h1-2,4,6-12,22H,3,5,13-15H2,(H,31,32).

What are the key properties of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?

2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 485.37 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110166565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).