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

C32H38Cl2N2O6 — CID 22234638

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

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234638) has the molecular formula C32H38Cl2N2O6 and a molecular weight of 617.57 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234638
• Molecular Formula: C32H38Cl2N2O6
• Molecular Weight: 617.57 g/mol
• Exact Mass: 616.21
• IUPAC Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2cc(Cl)cc(Cl)c2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C32H38Cl2N2O6/c1-5-40-30(31(37)38)17-24-7-9-27(10-8-24)42-14-12-36(11-6-13-41-28-19-25(33)18-26(34)20-28)32(39)35-29-16-22(3)21(2)15-23(29)4/h7-10,15-16,18-20,30H,5-6,11-14,17H2,1-4H3,(H,35,39)(H,37,38)
• InChIKey: ZVFJYZYIDAQIPO-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	7.33
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-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234638) is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2cc(Cl)cc(Cl)c2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O.

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

The InChIKey is ZVFJYZYIDAQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N2O6/c1-5-40-30(31(37)38)17-24-7-9-27(10-8-24)42-14-12-36(11-6-13-41-28-19-25(33)18-26(34)20-28)32(39)35-29-16-22(3)21(2)15-23(29)4/h7-10,15-16,18-20,30H,5-6,11-14,17H2,1-4H3,(H,35,39)(H,37,38).

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

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 617.57 g/mol, XLogP of 7.33, 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-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).