2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile

C42H38F2N2O5S — CID 58769527

About 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile

2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile (PubChem CID 58769527) has the molecular formula C42H38F2N2O5S and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769527
• Molecular Formula: C42H38F2N2O5S
• Molecular Weight: 720.84 g/mol
• Exact Mass: 720.25
• IUPAC Name: 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile
• SMILES: CC(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)CC(C)C)cc1
• InChI: InChI=1S/C42H38F2N2O5S/c1-26(2)11-12-29-21-30(14-20-41(29)51-31-15-17-32(18-16-31)52(48,49,50)25-27(3)4)42(47)36-22-28(33-7-5-9-39(43)37(33)23-45)13-19-35(36)34-8-6-10-40(44)38(34)24-46/h5-10,13-22,26-27H,11-12,25H2,1-4H3,(H2,48,49,50)
• InChIKey: MLFNQMRRWLBIAA-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.84
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile (CID 58769527) is 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile.

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

The canonical SMILES for 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile is CC(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)CC(C)C)cc1.

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

The InChIKey is MLFNQMRRWLBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N2O5S/c1-26(2)11-12-29-21-30(14-20-41(29)51-31-15-17-32(18-16-31)52(48,49,50)25-27(3)4)42(47)36-22-28(33-7-5-9-39(43)37(33)23-45)13-19-35(36)34-8-6-10-40(44)38(34)24-46/h5-10,13-22,26-27H,11-12,25H2,1-4H3,(H2,48,49,50).

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

2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile has a molecular weight of 720.84 g/mol, XLogP of 10.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).