4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one

C21H26O2Se — CID 11574621

IUPAC4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
SMILESCOc1c(C)c(C)c([Se]Cc2ccccc2)c(CCC(C)=O)c1C
InChIInChI=1S/C21H26O2Se/c1-14(22)11-12-19-17(4)20(23-5)15(2)16(3)21(19)24-13-18-9-7-6-8-10-18/h6-10H,11-13H2,1-5H3
InChIKeyALWWBTOGYNUTSI-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.67
Rot. Bonds7

About 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one

4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one (PubChem CID 11574621) has the molecular formula C21H26O2Se and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
PubChem CID11574621
Molecular FormulaC21H26O2Se
Molecular Weight389.40 g/mol
Exact Mass390.11
IUPAC Name4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
SMILESCOc1c(C)c(C)c([Se]Cc2ccccc2)c(CCC(C)=O)c1C
InChIInChI=1S/C21H26O2Se/c1-14(22)11-12-19-17(4)20(23-5)15(2)16(3)21(19)24-13-18-9-7-6-8-10-18/h6-10H,11-13H2,1-5H3
InChIKeyALWWBTOGYNUTSI-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one
CID 54428047
4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
4-phenylbutan-2-one;prop-1-ene
CID 166128425
phenol;4-phenylbutan-2-one
CID 160537429
5-phenylpentan-2-one
CID 16701
4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one
CID 15890570
1,4-dimethoxy-2,3,5-trimethyl-6-(3-methylbut-3-enyl)benzene
CID 15837165
methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
CID 11119951
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The IUPAC name of 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one (CID 11574621) is 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one.
What is the SMILES notation for 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The canonical SMILES for 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one is COc1c(C)c(C)c([Se]Cc2ccccc2)c(CCC(C)=O)c1C.
What is the InChIKey of 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The InChIKey is ALWWBTOGYNUTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2Se/c1-14(22)11-12-19-17(4)20(23-5)15(2)16(3)21(19)24-13-18-9-7-6-8-10-18/h6-10H,11-13H2,1-5H3.
What are the key properties of 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one has a molecular weight of 389.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one is sourced from PubChem (CID 11574621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).