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

C29H39Cl2NO7 — CID 22229829

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

3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229829) has the molecular formula C29H39Cl2NO7 and a molecular weight of 584.54 g/mol. Its IUPAC name is 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229829
• Molecular Formula: C29H39Cl2NO7
• Molecular Weight: 584.54 g/mol
• Exact Mass: 583.21
• IUPAC Name: 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)OCC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C29H39Cl2NO7/c1-5-37-26(27(33)34)17-21-7-9-25(10-8-21)38-14-12-32(28(35)39-20-29(2,3)4)11-6-13-36-19-22-15-23(30)18-24(31)16-22/h7-10,15-16,18,26H,5-6,11-14,17,19-20H2,1-4H3,(H,33,34)
• InChIKey: FJORCMXPHZSKQQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	6.50
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-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229829) is 3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

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

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

The InChIKey is FJORCMXPHZSKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2NO7/c1-5-37-26(27(33)34)17-21-7-9-25(10-8-21)38-14-12-32(28(35)39-20-29(2,3)4)11-6-13-36-19-22-15-23(30)18-24(31)16-22/h7-10,15-16,18,26H,5-6,11-14,17,19-20H2,1-4H3,(H,33,34).

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

3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 584.54 g/mol, XLogP of 6.50, 16 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-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).