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

C31H36Cl2N2O6 — CID 22233502

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

3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233502) has the molecular formula C31H36Cl2N2O6 and a molecular weight of 603.54 g/mol. Its IUPAC name is 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233502
• Molecular Formula: C31H36Cl2N2O6
• Molecular Weight: 603.54 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccccc2C)cc1)C(=O)O
• InChI: InChI=1S/C31H36Cl2N2O6/c1-3-39-29(30(36)37)18-23-10-12-26(13-11-23)41-17-15-35(31(38)34-28-9-5-4-8-22(28)2)14-6-7-16-40-27-20-24(32)19-25(33)21-27/h4-5,8-13,19-21,29H,3,6-7,14-18H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: IZACXQRMFJIWQW-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	7.11
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-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233502) is 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccccc2C)cc1)C(=O)O.

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

The InChIKey is IZACXQRMFJIWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O6/c1-3-39-29(30(36)37)18-23-10-12-26(13-11-23)41-17-15-35(31(38)34-28-9-5-4-8-22(28)2)14-6-7-16-40-27-20-24(32)19-25(33)21-27/h4-5,8-13,19-21,29H,3,6-7,14-18H2,1-2H3,(H,34,38)(H,36,37).

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

3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 603.54 g/mol, XLogP of 7.11, 16 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-dichlorophenoxy)butyl-[(2-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).