3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H35BrF2N2O5 — CID 22229764

About 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229764) has the molecular formula C27H35BrF2N2O5 and a molecular weight of 585.49 g/mol. Its IUPAC name is 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229764
• Molecular Formula: C27H35BrF2N2O5
• Molecular Weight: 585.49 g/mol
• Exact Mass: 584.17
• IUPAC Name: 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H35BrF2N2O5/c1-3-36-24(25(33)34)19-20-7-13-23(14-8-20)37-18-17-32(16-6-4-5-15-27(2,29)30)26(35)31-22-11-9-21(28)10-12-22/h7-14,24H,3-6,15-19H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: KFVHEHSJVVYAAX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229764) is 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is KFVHEHSJVVYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrF2N2O5/c1-3-36-24(25(33)34)19-20-7-13-23(14-8-20)37-18-17-32(16-6-4-5-15-27(2,29)30)26(35)31-22-11-9-21(28)10-12-22/h7-14,24H,3-6,15-19H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 585.49 g/mol, XLogP of 6.61, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).