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

C32H38F2N2O7 — CID 22230324

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

3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230324) has the molecular formula C32H38F2N2O7 and a molecular weight of 600.66 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230324
• Molecular Formula: C32H38F2N2O7
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.26
• IUPAC Name: 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C32H38F2N2O7/c1-3-41-29(30(37)38)23-24-9-13-26(14-10-24)42-22-19-36(18-21-40-20-17-32(2,33)34)31(39)35-25-11-15-28(16-12-25)43-27-7-5-4-6-8-27/h4-16,29H,3,17-23H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: OSBFXSXBCBDAAG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230324) is 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.

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

The InChIKey is OSBFXSXBCBDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N2O7/c1-3-41-29(30(37)38)23-24-9-13-26(14-10-24)42-22-19-36(18-21-40-20-17-32(2,33)34)31(39)35-25-11-15-28(16-12-25)43-27-7-5-4-6-8-27/h4-16,29H,3,17-23H2,1-2H3,(H,35,39)(H,37,38).

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

3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 600.66 g/mol, XLogP of 6.49, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).