2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate

C26H32O5 — CID 18508411

IUPAC2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccccc1C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C26H32O5/c1-16(27)29-12-13-30-21-11-9-8-10-18(21)22-19-14-17(25(2,3)4)15-20(26(5,6)7)23(19)31-24(22)28/h8-11,14-15,22H,12-13H2,1-7H3
InChIKeyCVMSUQFGJMIOMH-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.27
Rot. Bonds5

About 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate

2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate (PubChem CID 18508411) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
PubChem CID18508411
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccccc1C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C26H32O5/c1-16(27)29-12-13-30-21-11-9-8-10-18(21)22-19-14-17(25(2,3)4)15-20(26(5,6)7)23(19)31-24(22)28/h8-11,14-15,22H,12-13H2,1-7H3
InChIKeyCVMSUQFGJMIOMH-UHFFFAOYSA-N
XLogP5.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate?
The IUPAC name of 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate (CID 18508411) is 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate.
What is the SMILES notation for 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate?
The canonical SMILES for 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate is CC(=O)OCCOc1ccccc1C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate?
The InChIKey is CVMSUQFGJMIOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-16(27)29-12-13-30-21-11-9-8-10-18(21)22-19-14-17(25(2,3)4)15-20(26(5,6)7)23(19)31-24(22)28/h8-11,14-15,22H,12-13H2,1-7H3.
What are the key properties of 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate?
2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate has a molecular weight of 424.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate is sourced from PubChem (CID 18508411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).