3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one

C28H35NO6 — CID 158424860

IUPAC3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)c2ccccc21.CC1(C)Oc2ccccc2CC1=O.CCN1CC(C)(C)OC1=O
InChIInChI=1S/C11H12O2.C10H10O2.C7H13NO2/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-4-8-5-7(2,3)10-6(8)9/h3-6H,7H2,1-2H3;3-6H,1-2H3;4-5H2,1-3H3
InChIKeyHAXRVVZUZLWILO-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.30
Rot. Bonds1

About 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one

3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 158424860) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID158424860
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)c2ccccc21.CC1(C)Oc2ccccc2CC1=O.CCN1CC(C)(C)OC1=O
InChIInChI=1S/C11H12O2.C10H10O2.C7H13NO2/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-4-8-5-7(2,3)10-6(8)9/h3-6H,7H2,1-2H3;3-6H,1-2H3;4-5H2,1-3H3
InChIKeyHAXRVVZUZLWILO-UHFFFAOYSA-N
XLogP5.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[2-(2-fluorophenoxy)acetyl]-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
CID 72719176
(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11524573
1'-[2-[4-(4-Fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11683747
(3R)-1'-[2-[4-(4-fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69177662
1'-(2-(4-fluorophenoxy)acetyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 90618092
N-[2-(2-fluorophenoxy)ethyl]-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 133747297
(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11674715
CID 70411546
CID 70411546
1'-(2-Methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 73050315
2-O-[2-(3-acetyl-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 123156327
1'-[2-Methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 143161484
1'-[2-Methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 143161497

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one (CID 158424860) is 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)c2ccccc21.CC1(C)Oc2ccccc2CC1=O.CCN1CC(C)(C)OC1=O.
What is the InChIKey of 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is HAXRVVZUZLWILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H10O2.C7H13NO2/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-4-8-5-7(2,3)10-6(8)9/h3-6H,7H2,1-2H3;3-6H,1-2H3;4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one?
3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 481.59 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-benzofuran-1-one;2,2-dimethyl-4H-chromen-3-one;3-ethyl-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158424860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).