[4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C54H48F2O7S — CID 58769586

About [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769586) has the molecular formula C54H48F2O7S and a molecular weight of 879.03 g/mol. Its IUPAC name is [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769586
• Molecular Formula: C54H48F2O7S
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.31
• IUPAC Name: [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CC(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)cc1
• InChI: InChI=1S/C54H48F2O7S/c1-34(2)5-6-43-31-44(20-30-51(43)63-47-25-27-48(28-26-47)64(60,61,62)33-35(3)4)54(59)50-32-42(36-7-11-38(12-8-36)52(57)40-15-21-45(55)22-16-40)19-29-49(50)37-9-13-39(14-10-37)53(58)41-17-23-46(56)24-18-41/h7-32,34-35H,5-6,33H2,1-4H3,(H2,60,61,62)
• InChIKey: MOMJMLFCZNHBFT-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769586) is [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

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

The canonical SMILES for [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC(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)cc1.

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

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

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

[4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 879.03 g/mol, XLogP of 13.15, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).