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

C17H16O3 — CID 563751

IUPAC3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
SMILESCC1(C)C(=O)Oc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C17H16O3/c1-17(2)14-10-13(8-9-15(14)20-16(17)18)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyYZWHTNBXWCIGCO-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.46
Rot. Bonds3

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

3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one (PubChem CID 563751) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
PubChem CID563751
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
SMILESCC1(C)C(=O)Oc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C17H16O3/c1-17(2)14-10-13(8-9-15(14)20-16(17)18)19-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyYZWHTNBXWCIGCO-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate
CID 139779324
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
ethyl 4-methyl-2-oxo-6-phenylmethoxy-3H-chromene-4-carboxylate
CID 11302231
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
2,3,3-trimethyl-5-phenylmethoxyindole
CID 153467530
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
CID 157225456
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11808654
(5R)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11066450
5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole
CID 68999886
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one?
The IUPAC name of 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one (CID 563751) is 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one.
What is the SMILES notation for 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one?
The canonical SMILES for 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one is CC1(C)C(=O)Oc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one?
The InChIKey is YZWHTNBXWCIGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-17(2)14-10-13(8-9-15(14)20-16(17)18)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-1-benzofuran-2-one?
3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one has a molecular weight of 268.31 g/mol, XLogP of 3.46, 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-1-benzofuran-2-one is sourced from PubChem (CID 563751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).