4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid

C30H26Cl2N2O5 — CID 77251158

About 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid

4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (PubChem CID 77251158) has the molecular formula C30H26Cl2N2O5 and a molecular weight of 565.45 g/mol. Its IUPAC name is 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
• PubChem CID: 77251158
• Molecular Formula: C30H26Cl2N2O5
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.12
• IUPAC Name: 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
• SMILES: COC(=O)C(c1cnc(C=Cc2cccc(-c3ccc(OCCCC(=O)O)cc3)c2)[nH]1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H26Cl2N2O5/c1-38-30(37)29(24-13-10-22(31)17-25(24)32)26-18-33-27(34-26)14-7-19-4-2-5-21(16-19)20-8-11-23(12-9-20)39-15-3-6-28(35)36/h2,4-5,7-14,16-18,29H,3,6,15H2,1H3,(H,33,34)(H,35,36)
• InChIKey: KNPYJFSFSKXXHZ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 101.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	7.10
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 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (CID 77251158) is 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is COC(=O)C(c1cnc(C=Cc2cccc(-c3ccc(OCCCC(=O)O)cc3)c2)[nH]1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?

The InChIKey is KNPYJFSFSKXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O5/c1-38-30(37)29(24-13-10-22(31)17-25(24)32)26-18-33-27(34-26)14-7-19-4-2-5-21(16-19)20-8-11-23(12-9-20)39-15-3-6-28(35)36/h2,4-5,7-14,16-18,29H,3,6,15H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?

4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid has a molecular weight of 565.45 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 77251158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).