5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one

C22H26O4 — CID 143246436

IUPAC5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one
SMILESCCc1cc(C(C)(C)C)cc2c1OC(=O)C2c1ccc(OCCO)cc1
InChIInChI=1S/C22H26O4/c1-5-14-12-16(22(2,3)4)13-18-19(21(24)26-20(14)18)15-6-8-17(9-7-15)25-11-10-23/h6-9,12-13,19,23H,5,10-11H2,1-4H3
InChIKeyLKJWFHKAVIJSJH-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.97
Rot. Bonds5

About 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one

5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one (PubChem CID 143246436) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one
PubChem CID143246436
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one
SMILESCCc1cc(C(C)(C)C)cc2c1OC(=O)C2c1ccc(OCCO)cc1
InChIInChI=1S/C22H26O4/c1-5-14-12-16(22(2,3)4)13-18-19(21(24)26-20(14)18)15-6-8-17(9-7-15)25-11-10-23/h6-9,12-13,19,23H,5,10-11H2,1-4H3
InChIKeyLKJWFHKAVIJSJH-UHFFFAOYSA-N
XLogP3.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one?
The IUPAC name of 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one (CID 143246436) is 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one is CCc1cc(C(C)(C)C)cc2c1OC(=O)C2c1ccc(OCCO)cc1.
What is the InChIKey of 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one?
The InChIKey is LKJWFHKAVIJSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-14-12-16(22(2,3)4)13-18-19(21(24)26-20(14)18)15-6-8-17(9-7-15)25-11-10-23/h6-9,12-13,19,23H,5,10-11H2,1-4H3.
What are the key properties of 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one?
5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one has a molecular weight of 354.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 143246436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).