3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H38Cl2N2O6 — CID 22232750

About 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232750) has the molecular formula C28H38Cl2N2O6 and a molecular weight of 569.53 g/mol. Its IUPAC name is 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232750
• Molecular Formula: C28H38Cl2N2O6
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.21
• IUPAC Name: 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOCc2cc(Cl)cc(Cl)c2)C(=O)NC(C)C)cc1)C(=O)O
• InChI: InChI=1S/C28H38Cl2N2O6/c1-4-37-26(27(33)34)17-21-7-9-25(10-8-21)38-14-12-32(28(35)31-20(2)3)11-5-6-13-36-19-22-15-23(29)18-24(30)16-22/h7-10,15-16,18,20,26H,4-6,11-14,17,19H2,1-3H3,(H,31,35)(H,33,34)
• InChIKey: ZITMHPGJDFYJHS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	5.82
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-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232750) is 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2cc(Cl)cc(Cl)c2)C(=O)NC(C)C)cc1)C(=O)O.

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

The InChIKey is ZITMHPGJDFYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N2O6/c1-4-37-26(27(33)34)17-21-7-9-25(10-8-21)38-14-12-32(28(35)31-20(2)3)11-5-6-13-36-19-22-15-23(29)18-24(30)16-22/h7-10,15-16,18,20,26H,4-6,11-14,17,19H2,1-3H3,(H,31,35)(H,33,34).

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

3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 569.53 g/mol, XLogP of 5.82, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).