2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

C42H38F2N2O5S — CID 58769589

About 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769589) has the molecular formula C42H38F2N2O5S and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769589
• Molecular Formula: C42H38F2N2O5S
• Molecular Weight: 720.84 g/mol
• Exact Mass: 720.25
• IUPAC Name: 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: CC(C)(C)Cc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)C(C)(C)C)cc1
• InChI: InChI=1S/C42H38F2N2O5S/c1-41(2,3)23-28-21-27(14-20-39(28)51-29-15-17-30(18-16-29)52(48,49,50)42(4,5)6)40(47)34-22-26(31-9-7-11-37(43)35(31)24-45)13-19-33(34)32-10-8-12-38(44)36(32)25-46/h7-22H,23H2,1-6H3,(H2,48,49,50)
• InChIKey: XJKZTJQLULJGGE-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.84
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769589) is 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The canonical SMILES for 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is CC(C)(C)Cc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)C(C)(C)C)cc1.

What is the InChIKey of 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The InChIKey is XJKZTJQLULJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N2O5S/c1-41(2,3)23-28-21-27(14-20-39(28)51-29-15-17-30(18-16-29)52(48,49,50)42(4,5)6)40(47)34-22-26(31-9-7-11-37(43)35(31)24-45)13-19-33(34)32-10-8-12-38(44)36(32)25-46/h7-22H,23H2,1-6H3,(H2,48,49,50).

What are the key properties of 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 720.84 g/mol, XLogP of 10.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).