3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile

C18H17NO2 — CID 132576519

IUPAC3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESCOc1ccc(C2(CCC#N)OCc3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-20-16-9-7-15(8-10-16)18(11-4-12-19)17-6-3-2-5-14(17)13-21-18/h2-3,5-10H,4,11,13H2,1H3
InChIKeyDVRUFTSVIIXGIX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.77
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile

3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile (PubChem CID 132576519) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile
PubChem CID132576519
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESCOc1ccc(C2(CCC#N)OCc3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-20-16-9-7-15(8-10-16)18(11-4-12-19)17-6-3-2-5-14(17)13-21-18/h2-3,5-10H,4,11,13H2,1H3
InChIKeyDVRUFTSVIIXGIX-UHFFFAOYSA-N
XLogP3.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The IUPAC name of 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile (CID 132576519) is 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile is COc1ccc(C2(CCC#N)OCc3ccccc32)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The InChIKey is DVRUFTSVIIXGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-20-16-9-7-15(8-10-16)18(11-4-12-19)17-6-3-2-5-14(17)13-21-18/h2-3,5-10H,4,11,13H2,1H3.
What are the key properties of 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile?
3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile has a molecular weight of 279.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile is sourced from PubChem (CID 132576519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).