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

C44H42F2N2O5S — CID 58769533

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

2-[4-(2-cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile (PubChem CID 58769533) 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-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[4-(2-cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769533
• Molecular Formula: C44H42F2N2O5S
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.28
• IUPAC Name: 2-[4-(2-cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
• SMILES: CC(C)(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)CC(C)(C)C)cc1
• InChI: InChI=1S/C44H42F2N2O5S/c1-43(2,3)22-21-29-23-30(14-20-41(29)53-31-15-17-32(18-16-31)54(50,51,52)27-44(4,5)6)42(49)36-24-28(33-9-7-11-39(45)37(33)25-47)13-19-35(36)34-10-8-12-40(46)38(34)26-48/h7-20,23-24H,21-22,27H2,1-6H3,(H2,50,51,52)
• InChIKey: FYMFLMFLSVLPOV-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• 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-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile (CID 58769533) is 2-[4-(2-cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile.

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

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

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

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

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

2-[4-(2-cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile has a molecular weight of 748.89 g/mol, XLogP of 11.22, 10 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-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).