3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid

C33H32ClN3O5 — CID 139988097

About 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid

3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 139988097) has the molecular formula C33H32ClN3O5 and a molecular weight of 586.09 g/mol. Its IUPAC name is 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid
• PubChem CID: 139988097
• Molecular Formula: C33H32ClN3O5
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.20
• IUPAC Name: 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid
• SMILES: Cn1c(CCOc2ccc(CCC(=O)O)c(OCc3ccc(Cl)cc3)c2)nc2ccc(OCc3cccc(N)c3)cc21
• InChI: InChI=1S/C33H32ClN3O5/c1-37-30-18-27(41-21-23-3-2-4-26(35)17-23)12-13-29(30)36-32(37)15-16-40-28-11-7-24(8-14-33(38)39)31(19-28)42-20-22-5-9-25(34)10-6-22/h2-7,9-13,17-19H,8,14-16,20-21,35H2,1H3,(H,38,39)
• InChIKey: SMKAVBCOSGEIDX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid (CID 139988097) is 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid is Cn1c(CCOc2ccc(CCC(=O)O)c(OCc3ccc(Cl)cc3)c2)nc2ccc(OCc3cccc(N)c3)cc21.

What is the InChIKey of 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid?

The InChIKey is SMKAVBCOSGEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O5/c1-37-30-18-27(41-21-23-3-2-4-26(35)17-23)12-13-29(30)36-32(37)15-16-40-28-11-7-24(8-14-33(38)39)31(19-28)42-20-22-5-9-25(34)10-6-22/h2-7,9-13,17-19H,8,14-16,20-21,35H2,1H3,(H,38,39).

What are the key properties of 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid?

3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 586.09 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139988097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).