3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C23H22O3 — CID 102136475

IUPAC3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)C2C(=O)c1ccccc1
InChIInChI=1S/C23H22O3/c1-23(2)13-17(24)19-18(14-23)26-22(16-11-7-4-8-12-16)20(19)21(25)15-9-5-3-6-10-15/h3-12,20,22H,13-14H2,1-2H3
InChIKeyCCLHCQRUVWOWHX-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.90
Rot. Bonds3

About 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 102136475) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID102136475
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)C2C(=O)c1ccccc1
InChIInChI=1S/C23H22O3/c1-23(2)13-17(24)19-18(14-23)26-22(16-11-7-4-8-12-16)20(19)21(25)15-9-5-3-6-10-15/h3-12,20,22H,13-14H2,1-2H3
InChIKeyCCLHCQRUVWOWHX-UHFFFAOYSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one with MolForge

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Related Compounds

(2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 156612726
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
(2S,4R)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-7,7-dimethyl-2-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 1106078
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 50917521
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 102136475) is 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)C2C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is CCLHCQRUVWOWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-23(2)13-17(24)19-18(14-23)26-22(16-11-7-4-8-12-16)20(19)21(25)15-9-5-3-6-10-15/h3-12,20,22H,13-14H2,1-2H3.
What are the key properties of 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 346.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 102136475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).