1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile

C21H18ClN3O — CID 42605490

IUPAC1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CCCn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O/c22-19-5-3-18(4-6-19)21(8-1-10-25-11-9-24-15-25)20-7-2-16(13-23)12-17(20)14-26-21/h2-7,9,11-12,15H,1,8,10,14H2
InChIKeyPYSKJOZKABINOH-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.66
Rot. Bonds5

About 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile

1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 42605490) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID42605490
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CCCn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O/c22-19-5-3-18(4-6-19)21(8-1-10-25-11-9-24-15-25)20-7-2-16(13-23)12-17(20)14-26-21/h2-7,9,11-12,15H,1,8,10,14H2
InChIKeyPYSKJOZKABINOH-UHFFFAOYSA-N
XLogP4.66
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile (CID 42605490) is 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2(CCCn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is PYSKJOZKABINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c22-19-5-3-18(4-6-19)21(8-1-10-25-11-9-24-15-25)20-7-2-16(13-23)12-17(20)14-26-21/h2-7,9,11-12,15H,1,8,10,14H2.
What are the key properties of 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 363.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 42605490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).