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

C56H52F2O7S — CID 58769593

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

[4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769593) has the molecular formula C56H52F2O7S and a molecular weight of 907.09 g/mol. Its IUPAC name is [4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769593
• Molecular Formula: C56H52F2O7S
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.34
• IUPAC Name: [4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CCC(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)CC)cc1
• InChI: InChI=1S/C56H52F2O7S/c1-5-36(3)7-8-45-33-46(22-32-53(45)65-49-27-29-50(30-28-49)66(62,63,64)35-37(4)6-2)56(61)52-34-44(38-9-13-40(14-10-38)54(59)42-17-23-47(57)24-18-42)21-31-51(52)39-11-15-41(16-12-39)55(60)43-19-25-48(58)26-20-43/h9-34,36-37H,5-8,35H2,1-4H3,(H2,62,63,64)
• InChIKey: NVWUOORYGVQKCD-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• 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-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769593) is [4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

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

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

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

The InChIKey is NVWUOORYGVQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52F2O7S/c1-5-36(3)7-8-45-33-46(22-32-53(45)65-49-27-29-50(30-28-49)66(62,63,64)35-37(4)6-2)56(61)52-34-44(38-9-13-40(14-10-38)54(59)42-17-23-47(57)24-18-42)21-31-51(52)39-11-15-41(16-12-39)55(60)43-19-25-48(58)26-20-43/h9-34,36-37H,5-8,35H2,1-4H3,(H2,62,63,64).

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

[4-[3-[4-[4-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 907.09 g/mol, XLogP of 13.93, 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-[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]phenoxy]-3-(3-methylpentyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).