3-hexoxy-3-phenyl-2-benzofuran-1-one

C20H22O3 — CID 2844887

IUPAC3-hexoxy-3-phenyl-2-benzofuran-1-one
SMILESCCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C20H22O3/c1-2-3-4-10-15-22-20(16-11-6-5-7-12-16)18-14-9-8-13-17(18)19(21)23-20/h5-9,11-14H,2-4,10,15H2,1H3
InChIKeyVHHYLAUSECTKQH-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.66
Rot. Bonds7

About 3-hexoxy-3-phenyl-2-benzofuran-1-one

3-hexoxy-3-phenyl-2-benzofuran-1-one (PubChem CID 2844887) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-hexoxy-3-phenyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hexoxy-3-phenyl-2-benzofuran-1-one
PubChem CID2844887
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name3-hexoxy-3-phenyl-2-benzofuran-1-one
SMILESCCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C20H22O3/c1-2-3-4-10-15-22-20(16-11-6-5-7-12-16)18-14-9-8-13-17(18)19(21)23-20/h5-9,11-14H,2-4,10,15H2,1H3
InChIKeyVHHYLAUSECTKQH-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-3-phenyl-2-benzofuran-1-one?
The IUPAC name of 3-hexoxy-3-phenyl-2-benzofuran-1-one (CID 2844887) is 3-hexoxy-3-phenyl-2-benzofuran-1-one.
What is the SMILES notation for 3-hexoxy-3-phenyl-2-benzofuran-1-one?
The canonical SMILES for 3-hexoxy-3-phenyl-2-benzofuran-1-one is CCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21.
What is the InChIKey of 3-hexoxy-3-phenyl-2-benzofuran-1-one?
The InChIKey is VHHYLAUSECTKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-3-4-10-15-22-20(16-11-6-5-7-12-16)18-14-9-8-13-17(18)19(21)23-20/h5-9,11-14H,2-4,10,15H2,1H3.
What are the key properties of 3-hexoxy-3-phenyl-2-benzofuran-1-one?
3-hexoxy-3-phenyl-2-benzofuran-1-one has a molecular weight of 310.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-3-phenyl-2-benzofuran-1-one is sourced from PubChem (CID 2844887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).