5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid

C33H27Cl2N3O5S — CID 10258687

About 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid

5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid (PubChem CID 10258687) has the molecular formula C33H27Cl2N3O5S and a molecular weight of 648.57 g/mol. Its IUPAC name is 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid
• PubChem CID: 10258687
• Molecular Formula: C33H27Cl2N3O5S
• Molecular Weight: 648.57 g/mol
• Exact Mass: 647.10
• IUPAC Name: 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid
• SMILES: CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(NS(C)(=O)=O)c(C(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C33H27Cl2N3O5S/c1-3-38-20-31(27-15-11-24(34)18-29(27)35)36-32(38)17-6-21-4-7-22(8-5-21)23-9-12-25(13-10-23)43-26-14-16-30(37-44(2,41)42)28(19-26)33(39)40/h4-20,37H,3H2,1-2H3,(H,39,40)/b17-6+
• InChIKey: BVCVAZDPNZXIMJ-UBKPWBPPSA-N
• XLogP: 8.58
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid?

The IUPAC name of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid (CID 10258687) is 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid.

What is the SMILES notation for 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid?

The canonical SMILES for 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(NS(C)(=O)=O)c(C(=O)O)c3)cc2)cc1.

What is the InChIKey of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid?

The InChIKey is BVCVAZDPNZXIMJ-UBKPWBPPSA-N. The full InChI is InChI=1S/C33H27Cl2N3O5S/c1-3-38-20-31(27-15-11-24(34)18-29(27)35)36-32(38)17-6-21-4-7-22(8-5-21)23-9-12-25(13-10-23)43-26-14-16-30(37-44(2,41)42)28(19-26)33(39)40/h4-20,37H,3H2,1-2H3,(H,39,40)/b17-6+.

What are the key properties of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid?

5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid has a molecular weight of 648.57 g/mol, XLogP of 8.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 10258687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).