3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one

C24H30O4 — CID 172838536

IUPAC3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one
SMILESCC(C)(C)c1cccc2c1OC(=O)C2(c1ccccc1OCCO)C(C)(C)C
InChIInChI=1S/C24H30O4/c1-22(2,3)17-11-9-12-18-20(17)28-21(26)24(18,23(4,5)6)16-10-7-8-13-19(16)27-15-14-25/h7-13,25H,14-15H2,1-6H3
InChIKeyWMECUWCUPMNLRA-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.61
Rot. Bonds4

About 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one

3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one (PubChem CID 172838536) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one
PubChem CID172838536
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one
SMILESCC(C)(C)c1cccc2c1OC(=O)C2(c1ccccc1OCCO)C(C)(C)C
InChIInChI=1S/C24H30O4/c1-22(2,3)17-11-9-12-18-20(17)28-21(26)24(18,23(4,5)6)16-10-7-8-13-19(16)27-15-14-25/h7-13,25H,14-15H2,1-6H3
InChIKeyWMECUWCUPMNLRA-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.61
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 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one?
The IUPAC name of 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one (CID 172838536) is 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one.
What is the SMILES notation for 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one?
The canonical SMILES for 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one is CC(C)(C)c1cccc2c1OC(=O)C2(c1ccccc1OCCO)C(C)(C)C.
What is the InChIKey of 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one?
The InChIKey is WMECUWCUPMNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-22(2,3)17-11-9-12-18-20(17)28-21(26)24(18,23(4,5)6)16-10-7-8-13-19(16)27-15-14-25/h7-13,25H,14-15H2,1-6H3.
What are the key properties of 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one?
3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one has a molecular weight of 382.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-3-[2-(2-hydroxyethoxy)phenyl]-1-benzofuran-2-one is sourced from PubChem (CID 172838536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).