4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol

C19H16O2 — CID 24792637

IUPAC4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol
SMILESCc1cccc(-c2oc3ccccc3c2C#CCCO)c1
InChIInChI=1S/C19H16O2/c1-14-7-6-8-15(13-14)19-17(10-4-5-12-20)16-9-2-3-11-18(16)21-19/h2-3,6-9,11,13,20H,5,12H2,1H3
InChIKeyWRBUJYZOCDAHJF-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.14
Rot. Bonds2

About 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol

4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol (PubChem CID 24792637) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol
PubChem CID24792637
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol
SMILESCc1cccc(-c2oc3ccccc3c2C#CCCO)c1
InChIInChI=1S/C19H16O2/c1-14-7-6-8-15(13-14)19-17(10-4-5-12-20)16-9-2-3-11-18(16)21-19/h2-3,6-9,11,13,20H,5,12H2,1H3
InChIKeyWRBUJYZOCDAHJF-UHFFFAOYSA-N
XLogP4.14
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol (CID 24792637) is 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol is Cc1cccc(-c2oc3ccccc3c2C#CCCO)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol?
The InChIKey is WRBUJYZOCDAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-14-7-6-8-15(13-14)19-17(10-4-5-12-20)16-9-2-3-11-18(16)21-19/h2-3,6-9,11,13,20H,5,12H2,1H3.
What are the key properties of 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol?
4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol has a molecular weight of 276.34 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)-1-benzofuran-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 24792637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).