5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid

C26H23Cl2NO5 — CID 67258668

About 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid

5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258668) has the molecular formula C26H23Cl2NO5 and a molecular weight of 500.38 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67258668
• Molecular Formula: C26H23Cl2NO5
• Molecular Weight: 500.38 g/mol
• Exact Mass: 499.10
• IUPAC Name: 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(OCc2ccc(Cl)cc2)cc(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1
• InChI: InChI=1S/C26H23Cl2NO5/c1-33-19-12-17(13-20(14-19)34-15-16-6-8-18(27)9-7-16)25(30)29-23(10-11-24(29)26(31)32)21-4-2-3-5-22(21)28/h2-9,12-14,23-24H,10-11,15H2,1H3,(H,31,32)
• InChIKey: BASKKMLRGIQNDR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid (CID 67258668) is 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid is COc1cc(OCc2ccc(Cl)cc2)cc(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1.

What is the InChIKey of 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BASKKMLRGIQNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO5/c1-33-19-12-17(13-20(14-19)34-15-16-6-8-18(27)9-7-16)25(30)29-23(10-11-24(29)26(31)32)21-4-2-3-5-22(21)28/h2-9,12-14,23-24H,10-11,15H2,1H3,(H,31,32).

What are the key properties of 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid?

5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 500.38 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).