2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol

C24H25NO2S — CID 15161050

IUPAC2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1cc2c(cc1CCCSc1ccncc1)OC(CCc1ccccc1)C2
InChIInChI=1S/C24H25NO2S/c26-23-16-20-15-21(9-8-18-5-2-1-3-6-18)27-24(20)17-19(23)7-4-14-28-22-10-12-25-13-11-22/h1-3,5-6,10-13,16-17,21,26H,4,7-9,14-15H2
InChIKeyKRTUXPSSMGTMQJ-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.45
Rot. Bonds8

About 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol

2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 15161050) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol
PubChem CID15161050
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1cc2c(cc1CCCSc1ccncc1)OC(CCc1ccccc1)C2
InChIInChI=1S/C24H25NO2S/c26-23-16-20-15-21(9-8-18-5-2-1-3-6-18)27-24(20)17-19(23)7-4-14-28-22-10-12-25-13-11-22/h1-3,5-6,10-13,16-17,21,26H,4,7-9,14-15H2
InChIKeyKRTUXPSSMGTMQJ-UHFFFAOYSA-N
XLogP5.45
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol (CID 15161050) is 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol is Oc1cc2c(cc1CCCSc1ccncc1)OC(CCc1ccccc1)C2.
What is the InChIKey of 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is KRTUXPSSMGTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c26-23-16-20-15-21(9-8-18-5-2-1-3-6-18)27-24(20)17-19(23)7-4-14-28-22-10-12-25-13-11-22/h1-3,5-6,10-13,16-17,21,26H,4,7-9,14-15H2.
What are the key properties of 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol?
2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 391.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-6-(3-pyridin-4-ylsulfanylpropyl)-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 15161050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).