1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one

C24H29NO5 — CID 174388879

IUPAC1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one
SMILESCCC(C)=O.CCOC1(OCC)C(=O)N(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H21NO4.C4H8O/c1-3-24-20(25-4-2)17(15-11-7-5-8-12-15)21(19(20)23)18(22)16-13-9-6-10-14-16;1-3-4(2)5/h5-14,17H,3-4H2,1-2H3;3H2,1-2H3
InChIKeyKVPMFSLWELEONW-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.16
Rot. Bonds7

About 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one

1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one (PubChem CID 174388879) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one.

Molecular Properties

Compound Name1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one
PubChem CID174388879
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one
SMILESCCC(C)=O.CCOC1(OCC)C(=O)N(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H21NO4.C4H8O/c1-3-24-20(25-4-2)17(15-11-7-5-8-12-15)21(19(20)23)18(22)16-13-9-6-10-14-16;1-3-4(2)5/h5-14,17H,3-4H2,1-2H3;3H2,1-2H3
InChIKeyKVPMFSLWELEONW-UHFFFAOYSA-N
XLogP4.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-4-phenyl-3-triethylsilyloxyazetidin-2-one
CID 15215130
2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
CID 165341170
(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
CID 124789510
ethyl (2R,3R)-1-benzoyl-4-oxo-3-phenoxyazetidine-2-carboxylate
CID 101178655
(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
CID 86055270
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
CID 10083311
(4R,5S)-1,4-dimethyl-5-phenyl-3-propanoylimidazolidin-2-one
CID 59890448
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one?
The IUPAC name of 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one (CID 174388879) is 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one.
What is the SMILES notation for 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one?
The canonical SMILES for 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one is CCC(C)=O.CCOC1(OCC)C(=O)N(C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one?
The InChIKey is KVPMFSLWELEONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C4H8O/c1-3-24-20(25-4-2)17(15-11-7-5-8-12-15)21(19(20)23)18(22)16-13-9-6-10-14-16;1-3-4(2)5/h5-14,17H,3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one?
1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one has a molecular weight of 411.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one is sourced from PubChem (CID 174388879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).