3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H35BrFNO7 — CID 22233230

About 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233230) has the molecular formula C31H35BrFNO7 and a molecular weight of 632.52 g/mol. Its IUPAC name is 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233230
• Molecular Formula: C31H35BrFNO7
• Molecular Weight: 632.52 g/mol
• Exact Mass: 631.16
• IUPAC Name: 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Oc2ccc(Br)cc2)cc1)C(=O)O
• InChI: InChI=1S/C31H35BrFNO7/c1-2-39-29(30(35)36)21-23-7-13-27(14-8-23)40-20-18-34(31(37)41-28-15-9-25(32)10-16-28)17-3-4-19-38-22-24-5-11-26(33)12-6-24/h5-16,29H,2-4,17-22H2,1H3,(H,35,36)
• InChIKey: YGGMNDLLCHTNQI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233230) is 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Oc2ccc(Br)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is YGGMNDLLCHTNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrFNO7/c1-2-39-29(30(35)36)21-23-7-13-27(14-8-23)40-20-18-34(31(37)41-28-15-9-25(32)10-16-28)17-3-4-19-38-22-24-5-11-26(33)12-6-24/h5-16,29H,2-4,17-22H2,1H3,(H,35,36).

What are the key properties of 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 632.52 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(4-bromophenoxy)carbonyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).