1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one

C22H26O4 — CID 134481998

IUPAC1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one
SMILESCCCCOC(C)(C)C(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26O4/c1-4-5-15-26-22(2,3)20(23)16-25-19-13-11-18(12-14-19)21(24)17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyCRBZLGSCKGUCLQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds10

About 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one

1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one (PubChem CID 134481998) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one
PubChem CID134481998
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one
SMILESCCCCOC(C)(C)C(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26O4/c1-4-5-15-26-22(2,3)20(23)16-25-19-13-11-18(12-14-19)21(24)17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyCRBZLGSCKGUCLQ-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-(4-benzoylphenoxy)-3-methylpentan-2-one
CID 71182680
(4-benzoylphenoxy)-butyltin
CID 59488003
2-(4-benzoylphenoxy)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 75435846
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
4-benzoyl-3-butoxybenzoic acid
CID 21440121
N-(1-amino-2-methylpropan-2-yl)-2-(4-benzoylphenoxy)acetamide
CID 119522817
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one?
The IUPAC name of 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one (CID 134481998) is 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one is CCCCOC(C)(C)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one?
The InChIKey is CRBZLGSCKGUCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-4-5-15-26-22(2,3)20(23)16-25-19-13-11-18(12-14-19)21(24)17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one?
1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one has a molecular weight of 354.45 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one is sourced from PubChem (CID 134481998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).