3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol

C22H18N2O3 — CID 122217291

IUPAC3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc(-c2ccc3oc(-c4cncn4C)c(C#CCO)c3c2)cc1
InChIInChI=1S/C22H18N2O3/c1-24-14-23-13-20(24)22-18(4-3-11-25)19-12-16(7-10-21(19)27-22)15-5-8-17(26-2)9-6-15/h5-10,12-14,25H,11H2,1-2H3
InChIKeyHWHASGLCGLBJNU-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.85
Rot. Bonds3

About 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol

3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol (PubChem CID 122217291) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol
PubChem CID122217291
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc(-c2ccc3oc(-c4cncn4C)c(C#CCO)c3c2)cc1
InChIInChI=1S/C22H18N2O3/c1-24-14-23-13-20(24)22-18(4-3-11-25)19-12-16(7-10-21(19)27-22)15-5-8-17(26-2)9-6-15/h5-10,12-14,25H,11H2,1-2H3
InChIKeyHWHASGLCGLBJNU-UHFFFAOYSA-N
XLogP3.85
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol (CID 122217291) is 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol is COc1ccc(-c2ccc3oc(-c4cncn4C)c(C#CCO)c3c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol?
The InChIKey is HWHASGLCGLBJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-24-14-23-13-20(24)22-18(4-3-11-25)19-12-16(7-10-21(19)27-22)15-5-8-17(26-2)9-6-15/h5-10,12-14,25H,11H2,1-2H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol?
3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol has a molecular weight of 358.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 122217291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).