4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid

C36H33Cl2N3O6 — CID 58231403

About 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231403) has the molecular formula C36H33Cl2N3O6 and a molecular weight of 674.58 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 58231403
• Molecular Formula: C36H33Cl2N3O6
• Molecular Weight: 674.58 g/mol
• Exact Mass: 673.17
• IUPAC Name: 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: COc1cc(-c2ccc(OCc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H33Cl2N3O6/c1-36(2,3)47-35(44)40-30-16-11-25(17-32(30)45-4)23-9-13-27(14-10-23)46-21-33-39-31(28-15-12-26(37)18-29(28)38)20-41(33)19-22-5-7-24(8-6-22)34(42)43/h5-18,20H,19,21H2,1-4H3,(H,40,44)(H,42,43)
• InChIKey: DKFPXLINBLIRDO-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid (CID 58231403) is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid is COc1cc(-c2ccc(OCc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1NC(=O)OC(C)(C)C.

What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is DKFPXLINBLIRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N3O6/c1-36(2,3)47-35(44)40-30-16-11-25(17-32(30)45-4)23-9-13-27(14-10-23)46-21-33-39-31(28-15-12-26(37)18-29(28)38)20-41(33)19-22-5-7-24(8-6-22)34(42)43/h5-18,20H,19,21H2,1-4H3,(H,40,44)(H,42,43).

What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid?

4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 674.58 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).