1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one

C27H36O4 — CID 163390615

IUPAC1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(C)(C)CC(C)(C)CCOc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C27H36O4/c1-7-25(29)22-10-14-24(15-11-22)31-19-27(5,6)18-26(3,4)16-17-30-23-12-8-21(9-13-23)20(2)28/h8-15H,7,16-19H2,1-6H3
InChIKeyXSFJPUUKMCZVBA-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.77
Rot. Bonds12

About 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one

1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one (PubChem CID 163390615) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one
PubChem CID163390615
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(C)(C)CC(C)(C)CCOc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C27H36O4/c1-7-25(29)22-10-14-24(15-11-22)31-19-27(5,6)18-26(3,4)16-17-30-23-12-8-21(9-13-23)20(2)28/h8-15H,7,16-19H2,1-6H3
InChIKeyXSFJPUUKMCZVBA-UHFFFAOYSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
1-(4-acetylphenyl)-3-(4-methoxyphenoxy)propan-1-one
CID 163833634
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
1-[4-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 75372281
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium
CID 7472791

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one (CID 163390615) is 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(C)(C)CC(C)(C)CCOc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one?
The InChIKey is XSFJPUUKMCZVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-7-25(29)22-10-14-24(15-11-22)31-19-27(5,6)18-26(3,4)16-17-30-23-12-8-21(9-13-23)20(2)28/h8-15H,7,16-19H2,1-6H3.
What are the key properties of 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one?
1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one has a molecular weight of 424.58 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one is sourced from PubChem (CID 163390615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).