[4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone

C54H42O8S — CID 118474115

About [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone

[4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone (PubChem CID 118474115) has the molecular formula C54H42O8S and a molecular weight of 850.99 g/mol. Its IUPAC name is [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
• PubChem CID: 118474115
• Molecular Formula: C54H42O8S
• Molecular Weight: 850.99 g/mol
• Exact Mass: 850.26
• IUPAC Name: [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
• SMILES: Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc(Oc7ccc(C(=O)c8cc(C)ccc8C)cc7)cc6)cc5)cc4)cc3)cc2)c1
• InChI: InChI=1S/C54H42O8S/c1-35-5-7-37(3)51(33-35)53(55)39-9-13-41(14-10-39)59-43-17-21-45(22-18-43)61-47-25-29-49(30-26-47)63(57,58)50-31-27-48(28-32-50)62-46-23-19-44(20-24-46)60-42-15-11-40(12-16-42)54(56)52-34-36(2)6-8-38(52)4/h5-34H,1-4H3
• InChIKey: QZXDNZGKFWDYJG-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.99
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone?

The IUPAC name of [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone (CID 118474115) is [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone.

What is the SMILES notation for [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone?

The canonical SMILES for [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc(Oc7ccc(C(=O)c8cc(C)ccc8C)cc7)cc6)cc5)cc4)cc3)cc2)c1.

What is the InChIKey of [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone?

The InChIKey is QZXDNZGKFWDYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42O8S/c1-35-5-7-37(3)51(33-35)53(55)39-9-13-41(14-10-39)59-43-17-21-45(22-18-43)61-47-25-29-49(30-26-47)63(57,58)50-31-27-48(28-32-50)62-46-23-19-44(20-24-46)60-42-15-11-40(12-16-42)54(56)52-34-36(2)6-8-38(52)4/h5-34H,1-4H3.

What are the key properties of [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone?

[4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone has a molecular weight of 850.99 g/mol, XLogP of 13.38, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 118474115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).