2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

C42H38F2N2O5S — CID 58769565

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

2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769565) has the molecular formula C42H38F2N2O5S and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769565
• Molecular Formula: C42H38F2N2O5S
• Molecular Weight: 720.84 g/mol
• Exact Mass: 720.25
• IUPAC Name: 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: CCCCCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)CCCC)cc1
• InChI: InChI=1S/C42H38F2N2O5S/c1-3-5-7-10-29-24-30(16-22-41(29)51-31-17-19-32(20-18-31)52(48,49,50)23-6-4-2)42(47)36-25-28(33-11-8-13-39(43)37(33)26-45)15-21-35(36)34-12-9-14-40(44)38(34)27-46/h8-9,11-22,24-25H,3-7,10,23H2,1-2H3,(H2,48,49,50)
• InChIKey: NVRJWRAOIJFFJT-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.84
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769565) is 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

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

The canonical SMILES for 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is CCCCCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc(S(=O)(O)(O)CCCC)cc1.

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

The InChIKey is NVRJWRAOIJFFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N2O5S/c1-3-5-7-10-29-24-30(16-22-41(29)51-31-17-19-32(20-18-31)52(48,49,50)23-6-4-2)42(47)36-25-28(33-11-8-13-39(43)37(33)26-45)15-21-35(36)34-12-9-14-40(44)38(34)27-46/h8-9,11-22,24-25H,3-7,10,23H2,1-2H3,(H2,48,49,50).

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

2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 720.84 g/mol, XLogP of 10.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).