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

C44H42F2N2O5S — CID 58769599

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

2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile (PubChem CID 58769599) has the molecular formula C44H42F2N2O5S and a molecular weight of 748.89 g/mol. Its IUPAC name is 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769599
• Molecular Formula: C44H42F2N2O5S
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.28
• IUPAC Name: 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile
• SMILES: CCC(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)CC(C)CC)cc1
• InChI: InChI=1S/C44H42F2N2O5S/c1-5-28(3)13-14-31-23-32(16-22-43(31)53-33-17-19-34(20-18-33)54(50,51,52)27-29(4)6-2)44(49)38-24-30(35-9-7-11-41(45)39(35)25-47)15-21-37(38)36-10-8-12-42(46)40(36)26-48/h7-12,15-24,28-29H,5-6,13-14,27H2,1-4H3,(H2,50,51,52)
• InChIKey: OIABRJRDTKZMFK-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	11.22
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-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile (CID 58769599) is 2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile.

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

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

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

The InChIKey is OIABRJRDTKZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N2O5S/c1-5-28(3)13-14-31-23-32(16-22-43(31)53-33-17-19-34(20-18-33)54(50,51,52)27-29(4)6-2)44(49)38-24-30(35-9-7-11-41(45)39(35)25-47)15-21-37(38)36-10-8-12-42(46)40(36)26-48/h7-12,15-24,28-29H,5-6,13-14,27H2,1-4H3,(H2,50,51,52).

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

2-[4-(2-cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile has a molecular weight of 748.89 g/mol, XLogP of 11.22, 14 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-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).