4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid

C35H31Cl2N3O4 — CID 58211783

About 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid

4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid (PubChem CID 58211783) has the molecular formula C35H31Cl2N3O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid
• PubChem CID: 58211783
• Molecular Formula: C35H31Cl2N3O4
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.17
• IUPAC Name: 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid
• SMILES: CC(NC(=O)Cn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(OCCCC(=O)O)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C35H31Cl2N3O4/c1-23(28-9-4-7-25-6-2-3-8-29(25)28)38-34(41)22-40-21-32(30-17-14-26(36)20-31(30)37)39-33(40)18-13-24-11-15-27(16-12-24)44-19-5-10-35(42)43/h2-4,6-9,11-18,20-21,23H,5,10,19,22H2,1H3,(H,38,41)(H,42,43)/b18-13+
• InChIKey: LRWBFJNJPHEEDB-QGOAFFKASA-N
• XLogP: 8.30
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	8.30
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-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid (CID 58211783) is 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid is CC(NC(=O)Cn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(OCCCC(=O)O)cc1)c1cccc2ccccc12.

What is the InChIKey of 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid?

The InChIKey is LRWBFJNJPHEEDB-QGOAFFKASA-N. The full InChI is InChI=1S/C35H31Cl2N3O4/c1-23(28-9-4-7-25-6-2-3-8-29(25)28)38-34(41)22-40-21-32(30-17-14-26(36)20-31(30)37)39-33(40)18-13-24-11-15-27(16-12-24)44-19-5-10-35(42)43/h2-4,6-9,11-18,20-21,23H,5,10,19,22H2,1H3,(H,38,41)(H,42,43)/b18-13+.

What are the key properties of 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid?

4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid has a molecular weight of 628.56 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 58211783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).