1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile

C21H19N3O2 — CID 42606509

IUPAC1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCOc1ccc(C2(CCn3ccnc3)OCc3cc(C#N)ccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-25-19-5-3-18(4-6-19)21(8-10-24-11-9-23-15-24)20-7-2-16(13-22)12-17(20)14-26-21/h2-7,9,11-12,15H,8,10,14H2,1H3
InChIKeyHDHFSJCKDNFODQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.63
Rot. Bonds5

About 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile

1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 42606509) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID42606509
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCOc1ccc(C2(CCn3ccnc3)OCc3cc(C#N)ccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-25-19-5-3-18(4-6-19)21(8-10-24-11-9-23-15-24)20-7-2-16(13-22)12-17(20)14-26-21/h2-7,9,11-12,15H,8,10,14H2,1H3
InChIKeyHDHFSJCKDNFODQ-UHFFFAOYSA-N
XLogP3.63
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile (CID 42606509) is 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile is COc1ccc(C2(CCn3ccnc3)OCc3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is HDHFSJCKDNFODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-25-19-5-3-18(4-6-19)21(8-10-24-11-9-23-15-24)20-7-2-16(13-22)12-17(20)14-26-21/h2-7,9,11-12,15H,8,10,14H2,1H3.
What are the key properties of 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile?
1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 42606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).