4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C35H29Cl2N3O5 — CID 67118367

About 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 67118367) has the molecular formula C35H29Cl2N3O5 and a molecular weight of 642.54 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 67118367
• Molecular Formula: C35H29Cl2N3O5
• Molecular Weight: 642.54 g/mol
• Exact Mass: 641.15
• IUPAC Name: 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: CCOC(=O)Nc1ccc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1OC
• InChI: InChI=1S/C35H29Cl2N3O5/c1-3-45-35(43)39-30-16-13-26(18-32(30)44-2)24-9-4-22(5-10-24)8-17-33-38-31(28-15-14-27(36)19-29(28)37)21-40(33)20-23-6-11-25(12-7-23)34(41)42/h4-19,21H,3,20H2,1-2H3,(H,39,43)(H,41,42)
• InChIKey: NFUGNJZYPNOLML-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.54
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 67118367) is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is CCOC(=O)Nc1ccc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1OC.

What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is NFUGNJZYPNOLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2N3O5/c1-3-45-35(43)39-30-16-13-26(18-32(30)44-2)24-9-4-22(5-10-24)8-17-33-38-31(28-15-14-27(36)19-29(28)37)21-40(33)20-23-6-11-25(12-7-23)34(41)42/h4-19,21H,3,20H2,1-2H3,(H,39,43)(H,41,42).

What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 642.54 g/mol, XLogP of 9.02, 10 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-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67118367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).