3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one

C20H22O3 — CID 66973391

IUPAC3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one
SMILESCCOc1ccc(C2(C(C)(C)C)C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C20H22O3/c1-5-22-15-12-10-14(11-13-15)20(19(2,3)4)16-8-6-7-9-17(16)23-18(20)21/h6-13H,5H2,1-4H3
InChIKeyKFSGSEZBDAMTGY-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.34
Rot. Bonds3

About 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one

3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one (PubChem CID 66973391) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one
PubChem CID66973391
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one
SMILESCCOc1ccc(C2(C(C)(C)C)C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C20H22O3/c1-5-22-15-12-10-14(11-13-15)20(19(2,3)4)16-8-6-7-9-17(16)23-18(20)21/h6-13H,5H2,1-4H3
InChIKeyKFSGSEZBDAMTGY-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.34
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-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one?
The IUPAC name of 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one (CID 66973391) is 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one.
What is the SMILES notation for 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one?
The canonical SMILES for 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one is CCOc1ccc(C2(C(C)(C)C)C(=O)Oc3ccccc32)cc1.
What is the InChIKey of 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one?
The InChIKey is KFSGSEZBDAMTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-5-22-15-12-10-14(11-13-15)20(19(2,3)4)16-8-6-7-9-17(16)23-18(20)21/h6-13H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one?
3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one has a molecular weight of 310.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(4-ethoxyphenyl)-1-benzofuran-2-one is sourced from PubChem (CID 66973391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).