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

C30H31Cl2F3N2O6 — CID 22234463

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

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234463) has the molecular formula C30H31Cl2F3N2O6 and a molecular weight of 643.49 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234463
• Molecular Formula: C30H31Cl2F3N2O6
• Molecular Weight: 643.49 g/mol
• Exact Mass: 642.15
• IUPAC Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H31Cl2F3N2O6/c1-2-41-27(28(38)39)16-20-4-10-25(11-5-20)43-15-13-37(12-3-14-42-26-18-22(31)17-23(32)19-26)29(40)36-24-8-6-21(7-9-24)30(33,34)35/h4-11,17-19,27H,2-3,12-16H2,1H3,(H,36,40)(H,38,39)
• InChIKey: XVZFJRMRLVFEEE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	7.43
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-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234463) is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.

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

The InChIKey is XVZFJRMRLVFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F3N2O6/c1-2-41-27(28(38)39)16-20-4-10-25(11-5-20)43-15-13-37(12-3-14-42-26-18-22(31)17-23(32)19-26)29(40)36-24-8-6-21(7-9-24)30(33,34)35/h4-11,17-19,27H,2-3,12-16H2,1H3,(H,36,40)(H,38,39).

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

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 643.49 g/mol, XLogP of 7.43, 15 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-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).