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

C54H48F2O7S — CID 58769604

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

[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769604) has the molecular formula C54H48F2O7S and a molecular weight of 879.03 g/mol. Its IUPAC name is [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769604
• Molecular Formula: C54H48F2O7S
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.31
• IUPAC Name: [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CC(C)(C)Cc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)C(C)(C)C)cc1
• InChI: InChI=1S/C54H48F2O7S/c1-53(2,3)33-42-31-41(20-30-49(42)63-45-25-27-46(28-26-45)64(60,61,62)54(4,5)6)52(59)48-32-40(34-7-11-36(12-8-34)50(57)38-15-21-43(55)22-16-38)19-29-47(48)35-9-13-37(14-10-35)51(58)39-17-23-44(56)24-18-39/h7-32H,33H2,1-6H3,(H2,60,61,62)
• InChIKey: CAJFWDPXYLXABI-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769604) is [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

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

The canonical SMILES for [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC(C)(C)Cc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)C(C)(C)C)cc1.

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

The InChIKey is CAJFWDPXYLXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48F2O7S/c1-53(2,3)33-42-31-41(20-30-49(42)63-45-25-27-46(28-26-45)64(60,61,62)54(4,5)6)52(59)48-32-40(34-7-11-36(12-8-34)50(57)38-15-21-43(55)22-16-38)19-29-47(48)35-9-13-37(14-10-35)51(58)39-17-23-44(56)24-18-39/h7-32H,33H2,1-6H3,(H2,60,61,62).

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

[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 879.03 g/mol, XLogP of 13.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).