[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate

C18H16O4 — CID 21344710

IUPAC[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1C(=O)Oc2cc(C)ccc21
InChIInChI=1S/C18H16O4/c1-10-4-6-13(15(8-10)21-12(3)19)17-14-7-5-11(2)9-16(14)22-18(17)20/h4-9,17H,1-3H3
InChIKeySCZOBHNUUMDYSU-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.28
Rot. Bonds2

About [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate

[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate (PubChem CID 21344710) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
PubChem CID21344710
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1C(=O)Oc2cc(C)ccc21
InChIInChI=1S/C18H16O4/c1-10-4-6-13(15(8-10)21-12(3)19)17-14-7-5-11(2)9-16(14)22-18(17)20/h4-9,17H,1-3H3
InChIKeySCZOBHNUUMDYSU-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
The IUPAC name of [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate (CID 21344710) is [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate.
What is the SMILES notation for [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
The canonical SMILES for [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate is CC(=O)Oc1cc(C)ccc1C1C(=O)Oc2cc(C)ccc21.
What is the InChIKey of [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
The InChIKey is SCZOBHNUUMDYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-10-4-6-13(15(8-10)21-12(3)19)17-14-7-5-11(2)9-16(14)22-18(17)20/h4-9,17H,1-3H3.
What are the key properties of [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate has a molecular weight of 296.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate is sourced from PubChem (CID 21344710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).