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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Related Compounds

2-[(1R)-1-(4-methoxyphenyl)-2,3-dihydroinden-1-yl]acetonitrile
CID 102389675
1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 42606391
1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile
CID 42606509
2-[1-(4-methoxyphenyl)cyclopropyl]acetonitrile
CID 58155388
(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid
CID 142659717
[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
CID 170845243
2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
CID 20535783
2-(4-methoxyphenyl)-1,3-dihydroinden-2-ol
CID 15112860
3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile
CID 59542284
(3R,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
CID 13131099
(3S,4R)-2-(2-cyanoethyl)-3-(4-methoxyphenyl)-1,2-oxazolidine-4-carbonitrile
CID 131863197
5',7'-dimethoxy-3,3'-spirobi[1H-2-benzofuran]
CID 102273417

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).