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

C26H25ClN2O4 — CID 110162741

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

2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 110162741) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 110162741
• Molecular Formula: C26H25ClN2O4
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.15
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(C2CCCN2C(=O)CCc2ccccc2)nc1COc1ccc(Cl)cc1
• InChI: InChI=1S/C26H25ClN2O4/c27-19-9-11-20(12-10-19)33-17-23-21(26(31)32)13-14-22(28-23)24-7-4-16-29(24)25(30)15-8-18-5-2-1-3-6-18/h1-3,5-6,9-14,24H,4,7-8,15-17H2,(H,31,32)
• InChIKey: ULPBFMGPPQOCFZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 110162741) is 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCCN2C(=O)CCc2ccccc2)nc1COc1ccc(Cl)cc1.

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

The InChIKey is ULPBFMGPPQOCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c27-19-9-11-20(12-10-19)33-17-23-21(26(31)32)13-14-22(28-23)24-7-4-16-29(24)25(30)15-8-18-5-2-1-3-6-18/h1-3,5-6,9-14,24H,4,7-8,15-17H2,(H,31,32).

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

2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 464.95 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110162741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).