4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one

C22H28O4 — CID 69404055

IUPAC4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCCCCOc2ccccc2)c(C)c1O
InChIInChI=1S/C22H28O4/c1-16(18(3)23)15-19-11-12-21(17(2)22(19)24)26-14-8-7-13-25-20-9-5-4-6-10-20/h4-6,9-12,16,24H,7-8,13-15H2,1-3H3
InChIKeyFELFEQCHOGIOPI-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.71
Rot. Bonds10

About 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one

4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one (PubChem CID 69404055) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one
PubChem CID69404055
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCCCCOc2ccccc2)c(C)c1O
InChIInChI=1S/C22H28O4/c1-16(18(3)23)15-19-11-12-21(17(2)22(19)24)26-14-8-7-13-25-20-9-5-4-6-10-20/h4-6,9-12,16,24H,7-8,13-15H2,1-3H3
InChIKeyFELFEQCHOGIOPI-UHFFFAOYSA-N
XLogP4.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one
CID 69403498
4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one
CID 87814974
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal
CID 87814418
2-methyl-3-(3-phenoxypropoxy)phenol
CID 62936106
3-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-2-methyl-6-(3-methylbutyl)phenol
CID 69403005
1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
CID 11537726
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
CID 91056779

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one (CID 69404055) is 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one is CC(=O)C(C)Cc1ccc(OCCCCOc2ccccc2)c(C)c1O.
What is the InChIKey of 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one?
The InChIKey is FELFEQCHOGIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-16(18(3)23)15-19-11-12-21(17(2)22(19)24)26-14-8-7-13-25-20-9-5-4-6-10-20/h4-6,9-12,16,24H,7-8,13-15H2,1-3H3.
What are the key properties of 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one?
4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one has a molecular weight of 356.46 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 69404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).