3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one

C17H16O3 — CID 122389437

IUPAC3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
SMILESCC1(C)OC(=O)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C17H16O3/c1-17(2)15-10-13(8-9-14(15)16(18)20-17)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyDQXDSGWAFKMPFK-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.67
Rot. Bonds3

About 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one

3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one (PubChem CID 122389437) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
PubChem CID122389437
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
SMILESCC1(C)OC(=O)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C17H16O3/c1-17(2)15-10-13(8-9-14(15)16(18)20-17)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyDQXDSGWAFKMPFK-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
(5S)-5-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)furan-2-one
CID 129388277
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-one
CID 170705975
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
2,3,3-trimethyl-5-phenylmethoxyindole
CID 153467530
4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354846
1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139852038
3,3,5-trimethyl-2-benzofuran-1-one
CID 851072

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one?
The IUPAC name of 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one (CID 122389437) is 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one.
What is the SMILES notation for 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one?
The canonical SMILES for 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one is CC1(C)OC(=O)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one?
The InChIKey is DQXDSGWAFKMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-17(2)15-10-13(8-9-14(15)16(18)20-17)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one?
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one has a molecular weight of 268.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one is sourced from PubChem (CID 122389437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).