2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid

C29H26Cl2F2N2O3S — CID 66740131

About 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid

2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 66740131) has the molecular formula C29H26Cl2F2N2O3S and a molecular weight of 591.51 g/mol. Its IUPAC name is 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 66740131
• Molecular Formula: C29H26Cl2F2N2O3S
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.10
• IUPAC Name: 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1cc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)ccc1F)C(=O)O
• InChI: InChI=1S/C29H26Cl2F2N2O3S/c1-28(2,18-6-11-21(30)22(31)14-18)25-15-34-27(35(25)20-9-7-19(32)8-10-20)39-16-17-5-12-23(33)24(13-17)38-29(3,4)26(36)37/h5-15H,16H2,1-4H3,(H,36,37)
• InChIKey: TZWMTKKGLCSQRP-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid (CID 66740131) is 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1cc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)ccc1F)C(=O)O.

What is the InChIKey of 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid?

The InChIKey is TZWMTKKGLCSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N2O3S/c1-28(2,18-6-11-21(30)22(31)14-18)25-15-34-27(35(25)20-9-7-19(32)8-10-20)39-16-17-5-12-23(33)24(13-17)38-29(3,4)26(36)37/h5-15H,16H2,1-4H3,(H,36,37).

What are the key properties of 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid?

2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 591.51 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 66740131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).