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

C31H29Cl2N3O4 — CID 67048987

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

4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (PubChem CID 67048987) has the molecular formula C31H29Cl2N3O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
• PubChem CID: 67048987
• Molecular Formula: C31H29Cl2N3O4
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.15
• IUPAC Name: 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
• SMILES: CCNC(=O)C(c1cnc(/C=C/c2ccc(-c3ccc(OCCCC(=O)O)cc3)cc2)[nH]1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H29Cl2N3O4/c1-2-34-31(39)30(25-15-12-23(32)18-26(25)33)27-19-35-28(36-27)16-7-20-5-8-21(9-6-20)22-10-13-24(14-11-22)40-17-3-4-29(37)38/h5-16,18-19,30H,2-4,17H2,1H3,(H,34,39)(H,35,36)(H,37,38)/b16-7+
• InChIKey: XXUMYKVOCJNXRL-FRKPEAEDSA-N
• XLogP: 7.07
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (CID 67048987) is 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is CCNC(=O)C(c1cnc(/C=C/c2ccc(-c3ccc(OCCCC(=O)O)cc3)cc2)[nH]1)c1ccc(Cl)cc1Cl.

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

The InChIKey is XXUMYKVOCJNXRL-FRKPEAEDSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4/c1-2-34-31(39)30(25-15-12-23(32)18-26(25)33)27-19-35-28(36-27)16-7-20-5-8-21(9-6-20)22-10-13-24(14-11-22)40-17-3-4-29(37)38/h5-16,18-19,30H,2-4,17H2,1H3,(H,34,39)(H,35,36)(H,37,38)/b16-7+.

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

4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid has a molecular weight of 578.50 g/mol, XLogP of 7.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(E)-2-[5-[1-(2,4-dichlorophenyl)-2-(ethylamino)-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 67048987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).