4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol

C16H16O3 — CID 154572929

IUPAC4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol
SMILESOc1cc(CCc2ccccc2)c2c(c1O)OCC2
InChIInChI=1S/C16H16O3/c17-14-10-12(7-6-11-4-2-1-3-5-11)13-8-9-19-16(13)15(14)18/h1-5,10,17-18H,6-9H2
InChIKeyDPIABMWDLHEDSP-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.82
Rot. Bonds3

About 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol

4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol (PubChem CID 154572929) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol.

Molecular Properties

Compound Name4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol
PubChem CID154572929
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol
SMILESOc1cc(CCc2ccccc2)c2c(c1O)OCC2
InChIInChI=1S/C16H16O3/c17-14-10-12(7-6-11-4-2-1-3-5-11)13-8-9-19-16(13)15(14)18/h1-5,10,17-18H,6-9H2
InChIKeyDPIABMWDLHEDSP-UHFFFAOYSA-N
XLogP2.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol?
The IUPAC name of 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol (CID 154572929) is 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol.
What is the SMILES notation for 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol?
The canonical SMILES for 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol is Oc1cc(CCc2ccccc2)c2c(c1O)OCC2.
What is the InChIKey of 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol?
The InChIKey is DPIABMWDLHEDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-14-10-12(7-6-11-4-2-1-3-5-11)13-8-9-19-16(13)15(14)18/h1-5,10,17-18H,6-9H2.
What are the key properties of 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol?
4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol has a molecular weight of 256.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-2,3-dihydro-1-benzofuran-6,7-diol is sourced from PubChem (CID 154572929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).