1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone

C23H30O4 — CID 118400411

IUPAC1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone
SMILESCCCCCCc1cc(C(=O)COc2ccc(C(C)C)cc2)c(O)cc1O
InChIInChI=1S/C23H30O4/c1-4-5-6-7-8-18-13-20(22(25)14-21(18)24)23(26)15-27-19-11-9-17(10-12-19)16(2)3/h9-14,16,24-25H,4-8,15H2,1-3H3
InChIKeyLCPOOJPQMGIOAV-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.61
Rot. Bonds10

About 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone

1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 118400411) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID118400411
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone
SMILESCCCCCCc1cc(C(=O)COc2ccc(C(C)C)cc2)c(O)cc1O
InChIInChI=1S/C23H30O4/c1-4-5-6-7-8-18-13-20(22(25)14-21(18)24)23(26)15-27-19-11-9-17(10-12-19)16(2)3/h9-14,16,24-25H,4-8,15H2,1-3H3
InChIKeyLCPOOJPQMGIOAV-UHFFFAOYSA-N
XLogP5.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
CID 144606931
1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethanone
CID 886154
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
1-(2,5-dimethylthiophen-3-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612546
2-(3,5-difluorophenoxy)-1-(5-ethyl-2,4-dihydroxyphenyl)ethanone
CID 118401844
4-butoxy-2-octadecylphenol
CID 21499280
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
5-ethoxy-2-hexylphenol
CID 3021981
2-(4-octylphenoxy)acetic acid
CID 27145
1-(2,6-difluorophenyl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612545
1-(3-fluorophenyl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612544
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029

Frequently Asked Questions

What is the IUPAC name of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone (CID 118400411) is 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone is CCCCCCc1cc(C(=O)COc2ccc(C(C)C)cc2)c(O)cc1O.
What is the InChIKey of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is LCPOOJPQMGIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-4-5-6-7-8-18-13-20(22(25)14-21(18)24)23(26)15-27-19-11-9-17(10-12-19)16(2)3/h9-14,16,24-25H,4-8,15H2,1-3H3.
What are the key properties of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone?
1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 370.49 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 118400411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).