[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate

C20H20O4 — CID 21344693

IUPAC[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C)cc1C1C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C20H20O4/c1-10-6-12(3)18(23-14(5)21)15(8-10)17-16-9-11(2)7-13(4)19(16)24-20(17)22/h6-9,17H,1-5H3
InChIKeyAEGGFTCUAZDCGC-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.90
Rot. Bonds2

About [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate

[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate (PubChem CID 21344693) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
PubChem CID21344693
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C)cc1C1C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C20H20O4/c1-10-6-12(3)18(23-14(5)21)15(8-10)17-16-9-11(2)7-13(4)19(16)24-20(17)22/h6-9,17H,1-5H3
InChIKeyAEGGFTCUAZDCGC-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.90
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 [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate?
The IUPAC name of [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate (CID 21344693) is [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate.
What is the SMILES notation for [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate?
The canonical SMILES for [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(C)cc1C1C(=O)Oc2c(C)cc(C)cc21.
What is the InChIKey of [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate?
The InChIKey is AEGGFTCUAZDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-10-6-12(3)18(23-14(5)21)15(8-10)17-16-9-11(2)7-13(4)19(16)24-20(17)22/h6-9,17H,1-5H3.
What are the key properties of [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate?
[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate has a molecular weight of 324.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate is sourced from PubChem (CID 21344693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).