1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one

C21H22O3 — CID 139192667

IUPAC1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C[C@@H]1c2ccccc2O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H22O3/c1-21(2,3)18(22)13-16-15-11-7-8-12-17(15)24-20(16)19(23)14-9-5-4-6-10-14/h4-12,16,20H,13H2,1-3H3/t16-,20-/m1/s1
InChIKeyCSKXTMVTNBUBTJ-OXQOHEQNSA-N
MW322.40 g/mol
LogP4.42
Rot. Bonds4

About 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one

1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 139192667) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
PubChem CID139192667
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C[C@@H]1c2ccccc2O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H22O3/c1-21(2,3)18(22)13-16-15-11-7-8-12-17(15)24-20(16)19(23)14-9-5-4-6-10-14/h4-12,16,20H,13H2,1-3H3/t16-,20-/m1/s1
InChIKeyCSKXTMVTNBUBTJ-OXQOHEQNSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one (CID 139192667) is 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C[C@@H]1c2ccccc2O[C@H]1C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
The InChIKey is CSKXTMVTNBUBTJ-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2,3)18(22)13-16-15-11-7-8-12-17(15)24-20(16)19(23)14-9-5-4-6-10-14/h4-12,16,20H,13H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 139192667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).