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

C21H24O4 — CID 53301527

IUPAC4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc(-c2oc3c(c2C#CC(C)(C)O)C(OC)CCC3)cc1
InChIInChI=1S/C21H24O4/c1-21(2,22)13-12-16-19-17(24-4)6-5-7-18(19)25-20(16)14-8-10-15(23-3)11-9-14/h8-11,17,22H,5-7H2,1-4H3
InChIKeyBYAIOQAAFYOOBR-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.10
Rot. Bonds3

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

4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol (PubChem CID 53301527) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol
PubChem CID53301527
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc(-c2oc3c(c2C#CC(C)(C)O)C(OC)CCC3)cc1
InChIInChI=1S/C21H24O4/c1-21(2,22)13-12-16-19-17(24-4)6-5-7-18(19)25-20(16)14-8-10-15(23-3)11-9-14/h8-11,17,22H,5-7H2,1-4H3
InChIKeyBYAIOQAAFYOOBR-UHFFFAOYSA-N
XLogP4.10
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol (CID 53301527) is 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol is COc1ccc(-c2oc3c(c2C#CC(C)(C)O)C(OC)CCC3)cc1.
What is the InChIKey of 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is BYAIOQAAFYOOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2,22)13-12-16-19-17(24-4)6-5-7-18(19)25-20(16)14-8-10-15(23-3)11-9-14/h8-11,17,22H,5-7H2,1-4H3.
What are the key properties of 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol?
4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 340.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 53301527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).