3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C38H34Cl2N2O5 — CID 58231348

About 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231348) has the molecular formula C38H34Cl2N2O5 and a molecular weight of 669.61 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 58231348
• Molecular Formula: C38H34Cl2N2O5
• Molecular Weight: 669.61 g/mol
• Exact Mass: 668.18
• IUPAC Name: 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: COc1cc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3cccc(C(=O)O)c3)cc2)ccc1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H34Cl2N2O5/c1-38(2,3)47-36(43)20-28-14-13-27(19-34(28)46-4)26-11-8-24(9-12-26)10-17-35-41-33(31-16-15-30(39)21-32(31)40)23-42(35)22-25-6-5-7-29(18-25)37(44)45/h5-19,21,23H,20,22H2,1-4H3,(H,44,45)/b17-10+
• InChIKey: PMZUAFLNEZKFOR-LICLKQGHSA-N
• XLogP: 9.33
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 58231348) is 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is COc1cc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3cccc(C(=O)O)c3)cc2)ccc1CC(=O)OC(C)(C)C.

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

The InChIKey is PMZUAFLNEZKFOR-LICLKQGHSA-N. The full InChI is InChI=1S/C38H34Cl2N2O5/c1-38(2,3)47-36(43)20-28-14-13-27(19-34(28)46-4)26-11-8-24(9-12-26)10-17-35-41-33(31-16-15-30(39)21-32(31)40)23-42(35)22-25-6-5-7-29(18-25)37(44)45/h5-19,21,23H,20,22H2,1-4H3,(H,44,45)/b17-10+.

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

3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 669.61 g/mol, XLogP of 9.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).