3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H31BrF2N2O6 — CID 22231548

About 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231548) has the molecular formula C25H31BrF2N2O6 and a molecular weight of 573.43 g/mol. Its IUPAC name is 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231548
• Molecular Formula: C25H31BrF2N2O6
• Molecular Weight: 573.43 g/mol
• Exact Mass: 572.13
• IUPAC Name: 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O
• InChI: InChI=1S/C25H31BrF2N2O6/c1-3-35-22(23(31)32)16-18-4-10-21(11-5-18)36-15-13-30(12-14-34-17-25(2,27)28)24(33)29-20-8-6-19(26)7-9-20/h4-11,22H,3,12-17H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: GBZFBSCZGUJDIN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.43
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231548) is 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is GBZFBSCZGUJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrF2N2O6/c1-3-35-22(23(31)32)16-18-4-10-21(11-5-18)36-15-13-30(12-14-34-17-25(2,27)28)24(33)29-20-8-6-19(26)7-9-20/h4-11,22H,3,12-17H2,1-2H3,(H,29,33)(H,31,32).

What are the key properties of 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 573.43 g/mol, XLogP of 5.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).