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

C27H36F2N2O7 — CID 22233842

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

3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233842) has the molecular formula C27H36F2N2O7 and a molecular weight of 538.59 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233842
• Molecular Formula: C27H36F2N2O7
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.25
• IUPAC Name: 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)Nc2ccccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C27H36F2N2O7/c1-4-27(28,29)19-36-16-14-31(26(34)30-22-8-6-7-9-23(22)35-3)15-17-38-21-12-10-20(11-13-21)18-24(25(32)33)37-5-2/h6-13,24H,4-5,14-19H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: YDBQSCFVNLJROG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.70
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-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233842) is 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)Nc2ccccc2OC)cc1)C(=O)O.

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

The InChIKey is YDBQSCFVNLJROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O7/c1-4-27(28,29)19-36-16-14-31(26(34)30-22-8-6-7-9-23(22)35-3)15-17-38-21-12-10-20(11-13-21)18-24(25(32)33)37-5-2/h6-13,24H,4-5,14-19H2,1-3H3,(H,30,34)(H,32,33).

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

3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 538.59 g/mol, XLogP of 4.70, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).