3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C32H37Cl2NO6 — CID 22230589

About 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230589) has the molecular formula C32H37Cl2NO6 and a molecular weight of 602.56 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230589
• Molecular Formula: C32H37Cl2NO6
• Molecular Weight: 602.56 g/mol
• Exact Mass: 601.20
• IUPAC Name: 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCc2cc(Cl)cc(Cl)c2)C(=O)Oc2ccc(C(C)C)cc2)cc1)C(=O)O
• InChI: InChI=1S/C32H37Cl2NO6/c1-4-39-30(31(36)37)20-23-7-11-28(12-8-23)40-17-16-35(15-5-6-24-18-26(33)21-27(34)19-24)32(38)41-29-13-9-25(10-14-29)22(2)3/h7-14,18-19,21-22,30H,4-6,15-17,20H2,1-3H3,(H,36,37)
• InChIKey: WRTMYIKHOQGZCR-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230589) is 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCc2cc(Cl)cc(Cl)c2)C(=O)Oc2ccc(C(C)C)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is WRTMYIKHOQGZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2NO6/c1-4-39-30(31(36)37)20-23-7-11-28(12-8-23)40-17-16-35(15-5-6-24-18-26(33)21-27(34)19-24)32(38)41-29-13-9-25(10-14-29)22(2)3/h7-14,18-19,21-22,30H,4-6,15-17,20H2,1-3H3,(H,36,37).

What are the key properties of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 602.56 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).