[4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C58H52F2O11S — CID 58769584

About [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769584) has the molecular formula C58H52F2O11S and a molecular weight of 995.11 g/mol. Its IUPAC name is [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769584
• Molecular Formula: C58H52F2O11S
• Molecular Weight: 995.11 g/mol
• Exact Mass: 994.32
• IUPAC Name: [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CC1(C)OCC(CCc2cc(C(=O)c3cc(-c4ccc(C(=O)c5ccc(F)cc5)cc4)ccc3-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2Oc2ccc(S(=O)(O)(O)CC3COC(C)(C)O3)cc2)O1
• InChI: InChI=1S/C58H52F2O11S/c1-57(2)67-33-48(70-57)24-17-43-31-44(19-30-53(43)69-47-25-27-50(28-26-47)72(64,65,66)35-49-34-68-58(3,4)71-49)56(63)52-32-42(36-5-9-38(10-6-36)54(61)40-13-20-45(59)21-14-40)18-29-51(52)37-7-11-39(12-8-37)55(62)41-15-22-46(60)23-16-41/h5-16,18-23,25-32,48-49H,17,24,33-35H2,1-4H3,(H2,64,65,66)
• InChIKey: KZMKZPXKYMYCCE-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.11
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769584) is [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The canonical SMILES for [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC1(C)OCC(CCc2cc(C(=O)c3cc(-c4ccc(C(=O)c5ccc(F)cc5)cc4)ccc3-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2Oc2ccc(S(=O)(O)(O)CC3COC(C)(C)O3)cc2)O1.

What is the InChIKey of [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is KZMKZPXKYMYCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52F2O11S/c1-57(2)67-33-48(70-57)24-17-43-31-44(19-30-53(43)69-47-25-27-50(28-26-47)72(64,65,66)35-49-34-68-58(3,4)71-49)56(63)52-32-42(36-5-9-38(10-6-36)54(61)40-13-20-45(59)21-14-40)18-29-51(52)37-7-11-39(12-8-37)55(62)41-15-22-46(60)23-16-41/h5-16,18-23,25-32,48-49H,17,24,33-35H2,1-4H3,(H2,64,65,66).

What are the key properties of [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

[4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 995.11 g/mol, XLogP of 12.14, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).