4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C39H33Cl2N3O5 — CID 67117899

About 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 67117899) has the molecular formula C39H33Cl2N3O5 and a molecular weight of 694.62 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 67117899
• Molecular Formula: C39H33Cl2N3O5
• Molecular Weight: 694.62 g/mol
• Exact Mass: 693.18
• IUPAC Name: 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: COc1ccc2c(c1)cc(-c1ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H33Cl2N3O5/c1-39(2,3)49-38(47)44-34-17-15-30(48-4)19-28(34)20-35(44)26-10-5-24(6-11-26)9-18-36-42-33(31-16-14-29(40)21-32(31)41)23-43(36)22-25-7-12-27(13-8-25)37(45)46/h5-21,23H,22H2,1-4H3,(H,45,46)
• InChIKey: MRUZPXNKAWXSGH-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.62
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 67117899) is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is COc1ccc2c(c1)cc(-c1ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc1)n2C(=O)OC(C)(C)C.

What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is MRUZPXNKAWXSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2N3O5/c1-39(2,3)49-38(47)44-34-17-15-30(48-4)19-28(34)20-35(44)26-10-5-24(6-11-26)9-18-36-42-33(31-16-14-29(40)21-32(31)41)23-43(36)22-25-7-12-27(13-8-25)37(45)46/h5-21,23H,22H2,1-4H3,(H,45,46).

What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 694.62 g/mol, XLogP of 10.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).