3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H34Cl2F2N2O6 — CID 22231381

About 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231381) has the molecular formula C31H34Cl2F2N2O6 and a molecular weight of 639.52 g/mol. Its IUPAC name is 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231381
• Molecular Formula: C31H34Cl2F2N2O6
• Molecular Weight: 639.52 g/mol
• Exact Mass: 638.18
• IUPAC Name: 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C31H34Cl2F2N2O6/c1-2-42-29(30(38)39)16-21-4-8-27(9-5-21)43-13-11-37(31(40)36-19-23-6-7-26(34)18-28(23)35)10-3-12-41-20-22-14-24(32)17-25(33)15-22/h4-9,14-15,17-18,29H,2-3,10-13,16,19-20H2,1H3,(H,36,40)(H,38,39)
• InChIKey: DKEHZQKTHOCONE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	6.50
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-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231381) is 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is DKEHZQKTHOCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2F2N2O6/c1-2-42-29(30(38)39)16-21-4-8-27(9-5-21)43-13-11-37(31(40)36-19-23-6-7-26(34)18-28(23)35)10-3-12-41-20-22-14-24(32)17-25(33)15-22/h4-9,14-15,17-18,29H,2-3,10-13,16,19-20H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 639.52 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).