3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one

C17H16O3 — CID 13066703

IUPAC3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one
SMILESCc1ccccc1Oc1cccc2c1OC(=O)C2(C)C
InChIInChI=1S/C17H16O3/c1-11-7-4-5-9-13(11)19-14-10-6-8-12-15(14)20-16(18)17(12,2)3/h4-10H,1-3H3
InChIKeyCWDLYPSLHIFZFS-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.98
Rot. Bonds2

About 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one

3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one (PubChem CID 13066703) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one.

Molecular Properties

Compound Name3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one
PubChem CID13066703
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one
SMILESCc1ccccc1Oc1cccc2c1OC(=O)C2(C)C
InChIInChI=1S/C17H16O3/c1-11-7-4-5-9-13(11)19-14-10-6-8-12-15(14)20-16(18)17(12,2)3/h4-10H,1-3H3
InChIKeyCWDLYPSLHIFZFS-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one?
The IUPAC name of 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one (CID 13066703) is 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one.
What is the SMILES notation for 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one?
The canonical SMILES for 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one is Cc1ccccc1Oc1cccc2c1OC(=O)C2(C)C.
What is the InChIKey of 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one?
The InChIKey is CWDLYPSLHIFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-7-4-5-9-13(11)19-14-10-6-8-12-15(14)20-16(18)17(12,2)3/h4-10H,1-3H3.
What are the key properties of 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one?
3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one has a molecular weight of 268.31 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(2-methylphenoxy)-1-benzofuran-2-one is sourced from PubChem (CID 13066703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).