1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one

C22H28O4 — CID 11494153

IUPAC1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCOc2ccccc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C22H28O4/c1-16(2)15-20(23)19-11-12-21(17(3)22(19)24)26-14-8-7-13-25-18-9-5-4-6-10-18/h4-6,9-12,16,24H,7-8,13-15H2,1-3H3
InChIKeyXTUHVYJHTALVBU-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.17
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one (PubChem CID 11494153) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
PubChem CID11494153
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCOc2ccccc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C22H28O4/c1-16(2)15-20(23)19-11-12-21(17(3)22(19)24)26-14-8-7-13-25-18-9-5-4-6-10-18/h4-6,9-12,16,24H,7-8,13-15H2,1-3H3
InChIKeyXTUHVYJHTALVBU-UHFFFAOYSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.17
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

1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
CID 11537726
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551883
7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one
CID 11496413
4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one
CID 69404055
1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
CID 11567239
[3-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]phenyl] formate;[3-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 158671931
1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
CID 11610999
1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073
1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 59848652
[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551922
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one (CID 11494153) is 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one is Cc1c(OCCCCOc2ccccc2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one?
The InChIKey is XTUHVYJHTALVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-16(2)15-20(23)19-11-12-21(17(3)22(19)24)26-14-8-7-13-25-18-9-5-4-6-10-18/h4-6,9-12,16,24H,7-8,13-15H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one has a molecular weight of 356.46 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11494153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).