1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one

C53H54F6O6 — CID 20758211

About 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one

1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one (PubChem CID 20758211) has the molecular formula C53H54F6O6 and a molecular weight of 901.00 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one
• PubChem CID: 20758211
• Molecular Formula: C53H54F6O6
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.38
• IUPAC Name: 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one
• SMILES: COc1ccc(C2(c3ccc(OC(C)(C)C(C)(C(=O)c4ccc(C(C)=O)cc4)C(C)(C)Oc4ccc(C(c5ccc(OC)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)CC3CCC2C3)cc1
• InChI: InChI=1S/C53H54F6O6/c1-33(60)35-10-12-36(13-11-35)46(61)49(6,47(2,3)64-44-27-17-38(18-28-44)50(32-34-9-14-41(50)31-34)37-15-23-42(62-7)24-16-37)48(4,5)65-45-29-21-40(22-30-45)51(52(54,55)56,53(57,58)59)39-19-25-43(63-8)26-20-39/h10-13,15-30,34,41H,9,14,31-32H2,1-8H3
• InChIKey: VGUOHEQRWXQYJS-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.00
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one?

The IUPAC name of 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one (CID 20758211) is 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one.

What is the SMILES notation for 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one?

The canonical SMILES for 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one is COc1ccc(C2(c3ccc(OC(C)(C)C(C)(C(=O)c4ccc(C(C)=O)cc4)C(C)(C)Oc4ccc(C(c5ccc(OC)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)CC3CCC2C3)cc1.

What is the InChIKey of 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one?

The InChIKey is VGUOHEQRWXQYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F6O6/c1-33(60)35-10-12-36(13-11-35)46(61)49(6,47(2,3)64-44-27-17-38(18-28-44)50(32-34-9-14-41(50)31-34)37-15-23-42(62-7)24-16-37)48(4,5)65-45-29-21-40(22-30-45)51(52(54,55)56,53(57,58)59)39-19-25-43(63-8)26-20-39/h10-13,15-30,34,41H,9,14,31-32H2,1-8H3.

What are the key properties of 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one?

1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one has a molecular weight of 901.00 g/mol, XLogP of 13.33, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yl]-3-[4-[2-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 20758211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).