3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H30Cl2F3NO7 — CID 22232558

About 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232558) has the molecular formula C30H30Cl2F3NO7 and a molecular weight of 644.47 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232558
• Molecular Formula: C30H30Cl2F3NO7
• Molecular Weight: 644.47 g/mol
• Exact Mass: 643.14
• IUPAC Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2cc(Cl)cc(Cl)c2)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H30Cl2F3NO7/c1-2-40-27(28(37)38)16-20-4-8-24(9-5-20)42-15-13-36(12-3-14-41-26-18-22(31)17-23(32)19-26)29(39)43-25-10-6-21(7-11-25)30(33,34)35/h4-11,17-19,27H,2-3,12-16H2,1H3,(H,37,38)
• InChIKey: ZFMOZVKAGOJBNU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.47
LogP ≤ 5	7.39
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-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232558) is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2cc(Cl)cc(Cl)c2)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is ZFMOZVKAGOJBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F3NO7/c1-2-40-27(28(37)38)16-20-4-8-24(9-5-20)42-15-13-36(12-3-14-41-26-18-22(31)17-23(32)19-26)29(39)43-25-10-6-21(7-11-25)30(33,34)35/h4-11,17-19,27H,2-3,12-16H2,1H3,(H,37,38).

What are the key properties of 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 644.47 g/mol, XLogP of 7.39, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).