3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H40ClNO6 — CID 22229515

About 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229515) has the molecular formula C30H40ClNO6 and a molecular weight of 546.10 g/mol. Its IUPAC name is 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229515
• Molecular Formula: C30H40ClNO6
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.25
• IUPAC Name: 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Oc2ccc(Cl)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H40ClNO6/c1-2-36-28(29(33)34)22-24-11-15-26(16-12-24)37-21-20-32(19-7-6-10-23-8-4-3-5-9-23)30(35)38-27-17-13-25(31)14-18-27/h11-18,23,28H,2-10,19-22H2,1H3,(H,33,34)
• InChIKey: CRLNOMROZYIOGL-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
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-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229515) is 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Oc2ccc(Cl)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is CRLNOMROZYIOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClNO6/c1-2-36-28(29(33)34)22-24-11-15-26(16-12-24)37-21-20-32(19-7-6-10-23-8-4-3-5-9-23)30(35)38-27-17-13-25(31)14-18-27/h11-18,23,28H,2-10,19-22H2,1H3,(H,33,34).

What are the key properties of 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 546.10 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).