4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol

C21H24O4 — CID 53301529

IUPAC4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol
SMILESCCOC1CCCc2oc(-c3ccc(OC)cc3)c(C#CCCO)c21
InChIInChI=1S/C21H24O4/c1-3-24-18-8-6-9-19-20(18)17(7-4-5-14-22)21(25-19)15-10-12-16(23-2)13-11-15/h10-13,18,22H,3,5-6,8-9,14H2,1-2H3
InChIKeyFBSQCILIDURWEA-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.10
Rot. Bonds5

About 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol

4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol (PubChem CID 53301529) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol
PubChem CID53301529
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol
SMILESCCOC1CCCc2oc(-c3ccc(OC)cc3)c(C#CCCO)c21
InChIInChI=1S/C21H24O4/c1-3-24-18-8-6-9-19-20(18)17(7-4-5-14-22)21(25-19)15-10-12-16(23-2)13-11-15/h10-13,18,22H,3,5-6,8-9,14H2,1-2H3
InChIKeyFBSQCILIDURWEA-UHFFFAOYSA-N
XLogP4.10
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol (CID 53301529) is 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol is CCOC1CCCc2oc(-c3ccc(OC)cc3)c(C#CCCO)c21.
What is the InChIKey of 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol?
The InChIKey is FBSQCILIDURWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-24-18-8-6-9-19-20(18)17(7-4-5-14-22)21(25-19)15-10-12-16(23-2)13-11-15/h10-13,18,22H,3,5-6,8-9,14H2,1-2H3.
What are the key properties of 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol?
4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol has a molecular weight of 340.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 53301529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).