3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one

C20H22O6 — CID 59137781

IUPAC3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1)C(c1cc(OCCO)ccc1OCCO)C(=O)O2
InChIInChI=1S/C20H22O6/c1-12-9-13(2)19-16(10-12)18(20(23)26-19)15-11-14(24-7-5-21)3-4-17(15)25-8-6-22/h3-4,9-11,18,21-22H,5-8H2,1-2H3
InChIKeyIXSZZJZSIMCWLH-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.10
Rot. Bonds7

About 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one

3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one (PubChem CID 59137781) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
PubChem CID59137781
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1)C(c1cc(OCCO)ccc1OCCO)C(=O)O2
InChIInChI=1S/C20H22O6/c1-12-9-13(2)19-16(10-12)18(20(23)26-19)15-11-14(24-7-5-21)3-4-17(15)25-8-6-22/h3-4,9-11,18,21-22H,5-8H2,1-2H3
InChIKeyIXSZZJZSIMCWLH-UHFFFAOYSA-N
XLogP2.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one?
The IUPAC name of 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one (CID 59137781) is 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one?
The canonical SMILES for 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one is Cc1cc(C)c2c(c1)C(c1cc(OCCO)ccc1OCCO)C(=O)O2.
What is the InChIKey of 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one?
The InChIKey is IXSZZJZSIMCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-9-13(2)19-16(10-12)18(20(23)26-19)15-11-14(24-7-5-21)3-4-17(15)25-8-6-22/h3-4,9-11,18,21-22H,5-8H2,1-2H3.
What are the key properties of 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one?
3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one has a molecular weight of 358.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 59137781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).