2,2-dimethoxy-1,4-diphenylbutan-1-one

C18H20O3 — CID 156787489

IUPAC2,2-dimethoxy-1,4-diphenylbutan-1-one
SMILESCOC(CCc1ccccc1)(OC)C(=O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-20-18(21-2,14-13-15-9-5-3-6-10-15)17(19)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyFIYNTLHINDVBBT-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.49
Rot. Bonds7

About 2,2-dimethoxy-1,4-diphenylbutan-1-one

2,2-dimethoxy-1,4-diphenylbutan-1-one (PubChem CID 156787489) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,2-dimethoxy-1,4-diphenylbutan-1-one.

Molecular Properties

Compound Name2,2-dimethoxy-1,4-diphenylbutan-1-one
PubChem CID156787489
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2,2-dimethoxy-1,4-diphenylbutan-1-one
SMILESCOC(CCc1ccccc1)(OC)C(=O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-20-18(21-2,14-13-15-9-5-3-6-10-15)17(19)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyFIYNTLHINDVBBT-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-1,5-diphenylpentan-1-one
CID 176909936
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2-amino-2-methoxy-N,N-dimethyl-4-phenylbutanamide
CID 22593896
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid
CID 174668093
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
2-methoxy-2-methyl-4-phenylbutanal
CID 105446188

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,4-diphenylbutan-1-one?
The IUPAC name of 2,2-dimethoxy-1,4-diphenylbutan-1-one (CID 156787489) is 2,2-dimethoxy-1,4-diphenylbutan-1-one.
What is the SMILES notation for 2,2-dimethoxy-1,4-diphenylbutan-1-one?
The canonical SMILES for 2,2-dimethoxy-1,4-diphenylbutan-1-one is COC(CCc1ccccc1)(OC)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1,4-diphenylbutan-1-one?
The InChIKey is FIYNTLHINDVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-20-18(21-2,14-13-15-9-5-3-6-10-15)17(19)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3.
What are the key properties of 2,2-dimethoxy-1,4-diphenylbutan-1-one?
2,2-dimethoxy-1,4-diphenylbutan-1-one has a molecular weight of 284.36 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,4-diphenylbutan-1-one is sourced from PubChem (CID 156787489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).