3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H36F2N2O6 — CID 22233013

About 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233013) has the molecular formula C27H36F2N2O6 and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233013
• Molecular Formula: C27H36F2N2O6
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.25
• IUPAC Name: 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C27H36F2N2O6/c1-3-14-35-15-5-12-31(27(34)30-19-21-8-9-22(28)18-24(21)29)13-16-37-23-10-6-20(7-11-23)17-25(26(32)33)36-4-2/h6-11,18,25H,3-5,12-17,19H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: RGFBVXISRBHUAV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.40
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-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233013) is 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is RGFBVXISRBHUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O6/c1-3-14-35-15-5-12-31(27(34)30-19-21-8-9-22(28)18-24(21)29)13-16-37-23-10-6-20(7-11-23)17-25(26(32)33)36-4-2/h6-11,18,25H,3-5,12-17,19H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 522.59 g/mol, XLogP of 4.40, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).