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

C36H33Cl2N3O4 — CID 142933644

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

2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid (PubChem CID 142933644) has the molecular formula C36H33Cl2N3O4 and a molecular weight of 642.58 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid
• PubChem CID: 142933644
• Molecular Formula: C36H33Cl2N3O4
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.18
• IUPAC Name: 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid
• SMILES: CC(CCCNC(=O)Cn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(OCC(=O)O)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C36H33Cl2N3O4/c1-24(29-10-4-8-26-7-2-3-9-30(26)29)6-5-19-39-35(42)22-41-21-33(31-17-14-27(37)20-32(31)38)40-34(41)18-13-25-11-15-28(16-12-25)45-23-36(43)44/h2-4,7-18,20-21,24H,5-6,19,22-23H2,1H3,(H,39,42)(H,43,44)/b18-13+
• InChIKey: KRUKHNZOOZQXLY-QGOAFFKASA-N
• XLogP: 8.34
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	8.34
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 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid (CID 142933644) is 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid.

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

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

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

The InChIKey is KRUKHNZOOZQXLY-QGOAFFKASA-N. The full InChI is InChI=1S/C36H33Cl2N3O4/c1-24(29-10-4-8-26-7-2-3-9-30(26)29)6-5-19-39-35(42)22-41-21-33(31-17-14-27(37)20-32(31)38)40-34(41)18-13-25-11-15-28(16-12-25)45-23-36(43)44/h2-4,7-18,20-21,24H,5-6,19,22-23H2,1H3,(H,39,42)(H,43,44)/b18-13+.

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

2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid has a molecular weight of 642.58 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-(4-naphthalen-1-ylpentylamino)-2-oxoethyl]imidazol-2-yl]ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 142933644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).