7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one

C20H22O2 — CID 21133225

IUPAC7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one
SMILESCCC(C)(C)c1cc(C)c2c(c1)C(c1ccccc1)C(=O)O2
InChIInChI=1S/C20H22O2/c1-5-20(3,4)15-11-13(2)18-16(12-15)17(19(21)22-18)14-9-7-6-8-10-14/h6-12,17H,5H2,1-4H3
InChIKeyYVHAFMQCUIVANQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.73
Rot. Bonds3

About 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one

7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one (PubChem CID 21133225) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one
PubChem CID21133225
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one
SMILESCCC(C)(C)c1cc(C)c2c(c1)C(c1ccccc1)C(=O)O2
InChIInChI=1S/C20H22O2/c1-5-20(3,4)15-11-13(2)18-16(12-15)17(19(21)22-18)14-9-7-6-8-10-14/h6-12,17H,5H2,1-4H3
InChIKeyYVHAFMQCUIVANQ-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one (CID 21133225) is 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one is CCC(C)(C)c1cc(C)c2c(c1)C(c1ccccc1)C(=O)O2.
What is the InChIKey of 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one?
The InChIKey is YVHAFMQCUIVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-5-20(3,4)15-11-13(2)18-16(12-15)17(19(21)22-18)14-9-7-6-8-10-14/h6-12,17H,5H2,1-4H3.
What are the key properties of 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one?
7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one has a molecular weight of 294.39 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 21133225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).