4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C38H29Cl2N3O5S — CID 67049255

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(-c3ccc(C=Cc4nc(-c5ccc(Cl)cc5Cl)cn4Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H29Cl2N3O5S/c1-49(46,47)42-31-14-18-33(19-15-31)48-32-16-11-28(12-17-32)27-7-2-25(3-8-27)6-21-37-41-36(34-20-13-30(39)22-35(34)40)24-43(37)23-26-4-9-29(10-5-26)38(44)45/h2-22,24,42H,23H2,1H3,(H,44,45)
InChIKeyZPTLVDGLUHVSPE-UHFFFAOYSA-N
MW710.64 g/mol
LogP9.60
Rot. Bonds11

About 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 67049255) has the molecular formula C38H29Cl2N3O5S and a molecular weight of 710.64 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID67049255
Molecular FormulaC38H29Cl2N3O5S
Molecular Weight710.64 g/mol
Exact Mass709.12
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(-c3ccc(C=Cc4nc(-c5ccc(Cl)cc5Cl)cn4Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H29Cl2N3O5S/c1-49(46,47)42-31-14-18-33(19-15-31)48-32-16-11-28(12-17-32)27-7-2-25(3-8-27)6-21-37-41-36(34-20-13-30(39)22-35(34)40)24-43(37)23-26-4-9-29(10-5-26)38(44)45/h2-22,24,42H,23H2,1H3,(H,44,45)
InChIKeyZPTLVDGLUHVSPE-UHFFFAOYSA-N
XLogP9.60
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.64
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 67049255) is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is CS(=O)(=O)Nc1ccc(Oc2ccc(-c3ccc(C=Cc4nc(-c5ccc(Cl)cc5Cl)cn4Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is ZPTLVDGLUHVSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29Cl2N3O5S/c1-49(46,47)42-31-14-18-33(19-15-31)48-32-16-11-28(12-17-32)27-7-2-25(3-8-27)6-21-37-41-36(34-20-13-30(39)22-35(34)40)24-43(37)23-26-4-9-29(10-5-26)38(44)45/h2-22,24,42H,23H2,1H3,(H,44,45).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 710.64 g/mol, XLogP of 9.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67049255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).