4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid

C30H28Cl2N2O4 — CID 58211836

About 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid

4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid (PubChem CID 58211836) has the molecular formula C30H28Cl2N2O4 and a molecular weight of 551.47 g/mol. Its IUPAC name is 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid
• PubChem CID: 58211836
• Molecular Formula: C30H28Cl2N2O4
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.14
• IUPAC Name: 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid
• SMILES: CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1cc(-c2cccc(OCCCC(=O)O)c2)ccc1OC
• InChI: InChI=1S/C30H28Cl2N2O4/c1-3-34-19-27(25-12-11-23(31)18-26(25)32)33-29(34)14-10-22-16-21(9-13-28(22)37-2)20-6-4-7-24(17-20)38-15-5-8-30(35)36/h4,6-7,9-14,16-19H,3,5,8,15H2,1-2H3,(H,35,36)/b14-10+
• InChIKey: BTFKOPLJTYGTOP-GXDHUFHOSA-N
• XLogP: 7.97
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	7.97
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 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid (CID 58211836) is 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1cc(-c2cccc(OCCCC(=O)O)c2)ccc1OC.

What is the InChIKey of 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid?

The InChIKey is BTFKOPLJTYGTOP-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H28Cl2N2O4/c1-3-34-19-27(25-12-11-23(31)18-26(25)32)33-29(34)14-10-22-16-21(9-13-28(22)37-2)20-6-4-7-24(17-20)38-15-5-8-30(35)36/h4,6-7,9-14,16-19H,3,5,8,15H2,1-2H3,(H,35,36)/b14-10+.

What are the key properties of 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid?

4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid has a molecular weight of 551.47 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid is sourced from PubChem (CID 58211836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).