2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione

C19H18O3 — CID 150172119

IUPAC2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione
SMILESCC(CC1CO1)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H18O3/c1-19(12-16-13-22-16,17(20)14-8-4-2-5-9-14)18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyFJQOSHXTOMYYKA-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.55
Rot. Bonds6

About 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione

2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione (PubChem CID 150172119) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione
PubChem CID150172119
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione
SMILESCC(CC1CO1)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H18O3/c1-19(12-16-13-22-16,17(20)14-8-4-2-5-9-14)18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyFJQOSHXTOMYYKA-UHFFFAOYSA-N
XLogP3.55
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(oxiran-2-yl)-2-phenylpropan-2-ol
CID 11644018
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
benzoic acid;3-(oxiran-2-yl)propan-1-ol
CID 71324796
2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione
CID 175347135
oxiran-2-yl(phenyl)methanone
CID 11788375
S-(oxiran-2-ylmethyl) benzenecarbothioate
CID 21321039
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
2-(oxiran-2-yl)-1,1-diphenylethanamine
CID 154084026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione (CID 150172119) is 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione is CC(CC1CO1)(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione?
The InChIKey is FJQOSHXTOMYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-19(12-16-13-22-16,17(20)14-8-4-2-5-9-14)18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione?
2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione has a molecular weight of 294.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 150172119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).