1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one

C27H30O3 — CID 20643573

IUPAC1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-26(2,3)20-9-13-22(14-10-20)30-24-17-15-23(16-18-24)29-21-11-7-19(8-12-21)25(28)27(4,5)6/h7-18H,1-6H3
InChIKeyQGBKQMPSBUEENW-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.80
Rot. Bonds5

About 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one

1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 20643573) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
PubChem CID20643573
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-26(2,3)20-9-13-22(14-10-20)30-24-17-15-23(16-18-24)29-21-11-7-19(8-12-21)25(28)27(4,5)6/h7-18H,1-6H3
InChIKeyQGBKQMPSBUEENW-UHFFFAOYSA-N
XLogP7.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
(4-tert-butylphenyl)-[4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenoxy]benzoyl]phenyl]methanone
CID 162436505
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 139774129
2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone
CID 14048238
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
CID 143560267
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one (CID 20643573) is 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is QGBKQMPSBUEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-26(2,3)20-9-13-22(14-10-20)30-24-17-15-23(16-18-24)29-21-11-7-19(8-12-21)25(28)27(4,5)6/h7-18H,1-6H3.
What are the key properties of 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 402.53 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 20643573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).