1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C26H25F2NO4 — CID 4664053

About 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4664053) has the molecular formula C26H25F2NO4 and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 4664053
• Molecular Formula: C26H25F2NO4
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.18
• IUPAC Name: 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H25F2NO4/c1-32-24-14-18(9-12-23(24)33-16-17-6-3-2-4-7-17)25(20-11-10-19(27)15-21(20)28)29-13-5-8-22(29)26(30)31/h2-4,6-7,9-12,14-15,22,25H,5,8,13,16H2,1H3,(H,30,31)
• InChIKey: XWGDFAWXUWTERZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 59.00 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	453.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4664053) is 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)ccc1OCc1ccccc1.

What is the InChIKey of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XWGDFAWXUWTERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO4/c1-32-24-14-18(9-12-23(24)33-16-17-6-3-2-4-7-17)25(20-11-10-19(27)15-21(20)28)29-13-5-8-22(29)26(30)31/h2-4,6-7,9-12,14-15,22,25H,5,8,13,16H2,1H3,(H,30,31).

What are the key properties of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?

1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 453.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).