3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one

C17H16O3 — CID 20648313

IUPAC3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
SMILESCOc1ccc(C)cc1C1C(=O)Oc2ccc(C)cc21
InChIInChI=1S/C17H16O3/c1-10-4-6-14(19-3)12(8-10)16-13-9-11(2)5-7-15(13)20-17(16)18/h4-9,16H,1-3H3
InChIKeyDEIITVLDXQBDJN-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.36
Rot. Bonds2

About 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one

3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one (PubChem CID 20648313) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
PubChem CID20648313
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
SMILESCOc1ccc(C)cc1C1C(=O)Oc2ccc(C)cc21
InChIInChI=1S/C17H16O3/c1-10-4-6-14(19-3)12(8-10)16-13-9-11(2)5-7-15(13)20-17(16)18/h4-9,16H,1-3H3
InChIKeyDEIITVLDXQBDJN-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one (CID 20648313) is 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one is COc1ccc(C)cc1C1C(=O)Oc2ccc(C)cc21.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
The InChIKey is DEIITVLDXQBDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10-4-6-14(19-3)12(8-10)16-13-9-11(2)5-7-15(13)20-17(16)18/h4-9,16H,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one has a molecular weight of 268.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 20648313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).