[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C56H52F2O7S — CID 58769523

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

[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769523) has the molecular formula C56H52F2O7S and a molecular weight of 907.09 g/mol. Its IUPAC name is [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769523
• Molecular Formula: C56H52F2O7S
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.34
• IUPAC Name: [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CC(C)(C)CCc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)CC(C)(C)C)cc1
• InChI: InChI=1S/C56H52F2O7S/c1-55(2,3)32-31-43-33-44(20-30-51(43)65-47-25-27-48(28-26-47)66(62,63,64)35-56(4,5)6)54(61)50-34-42(36-7-11-38(12-8-36)52(59)40-15-21-45(57)22-16-40)19-29-49(50)37-9-13-39(14-10-37)53(60)41-17-23-46(58)24-18-41/h7-30,33-34H,31-32,35H2,1-6H3,(H2,62,63,64)
• InChIKey: XQOXSDOUKOSHSD-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769523) is [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

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

The canonical SMILES for [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC(C)(C)CCc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)CC(C)(C)C)cc1.

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

The InChIKey is XQOXSDOUKOSHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52F2O7S/c1-55(2,3)32-31-43-33-44(20-30-51(43)65-47-25-27-48(28-26-47)66(62,63,64)35-56(4,5)6)54(61)50-34-42(36-7-11-38(12-8-36)52(59)40-15-21-45(57)22-16-40)19-29-49(50)37-9-13-39(14-10-37)53(60)41-17-23-46(58)24-18-41/h7-30,33-34H,31-32,35H2,1-6H3,(H2,62,63,64).

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

[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 907.09 g/mol, XLogP of 13.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).