2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid

C22H23Br2FN2O4 — CID 22264873

About 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid

2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (PubChem CID 22264873) has the molecular formula C22H23Br2FN2O4 and a molecular weight of 558.24 g/mol. Its IUPAC name is 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
• PubChem CID: 22264873
• Molecular Formula: C22H23Br2FN2O4
• Molecular Weight: 558.24 g/mol
• Exact Mass: 556.00
• IUPAC Name: 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
• SMILES: CC1CN(C(=O)COc2c(Br)ccc(C(=O)O)c2Br)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C22H23Br2FN2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(25)6-4-15)19(28)12-31-21-18(23)8-7-17(20(21)24)22(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)
• InChIKey: LVTHMPYFOPJAAI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.24
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The IUPAC name of 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (CID 22264873) is 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The canonical SMILES for 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is CC1CN(C(=O)COc2c(Br)ccc(C(=O)O)c2Br)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The InChIKey is LVTHMPYFOPJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2FN2O4/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(25)6-4-15)19(28)12-31-21-18(23)8-7-17(20(21)24)22(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,29,30).

What are the key properties of 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid has a molecular weight of 558.24 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 22264873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).