[4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C54H48F2O7S — CID 58769592

About [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769592) has the molecular formula C54H48F2O7S and a molecular weight of 879.03 g/mol. Its IUPAC name is [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769592
• Molecular Formula: C54H48F2O7S
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.31
• IUPAC Name: [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CCCCCc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)CCCC)cc1
• InChI: InChI=1S/C54H48F2O7S/c1-3-5-7-8-43-34-44(22-32-51(43)63-47-27-29-48(30-28-47)64(60,61,62)33-6-4-2)54(59)50-35-42(36-9-13-38(14-10-36)52(57)40-17-23-45(55)24-18-40)21-31-49(50)37-11-15-39(16-12-37)53(58)41-19-25-46(56)26-20-41/h9-32,34-35H,3-8,33H2,1-2H3,(H2,60,61,62)
• InChIKey: JFGBZLWLWRVHLZ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	13.44
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 [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769592) is [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The canonical SMILES for [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CCCCCc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)CCCC)cc1.

What is the InChIKey of [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is JFGBZLWLWRVHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48F2O7S/c1-3-5-7-8-43-34-44(22-32-51(43)63-47-27-29-48(30-28-47)64(60,61,62)33-6-4-2)54(59)50-35-42(36-9-13-38(14-10-36)52(57)40-17-23-45(55)24-18-40)21-31-49(50)37-11-15-39(16-12-37)53(58)41-19-25-46(56)26-20-41/h9-32,34-35H,3-8,33H2,1-2H3,(H2,60,61,62).

What are the key properties of [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

[4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 879.03 g/mol, XLogP of 13.44, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-(butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).