5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile

C23H21N3O — CID 57331754

IUPAC5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
SMILESCc1cc(Cn2ccnc2)ccc1C#Cc1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C23H21N3O/c1-17(2)27-23-9-6-19(13-22(23)14-24)4-7-21-8-5-20(12-18(21)3)15-26-11-10-25-16-26/h5-6,8-13,16-17H,15H2,1-3H3
InChIKeyNYRGTKLVYQZIOG-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.30
Rot. Bonds4

About 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile

5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile (PubChem CID 57331754) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
PubChem CID57331754
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
SMILESCc1cc(Cn2ccnc2)ccc1C#Cc1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C23H21N3O/c1-17(2)27-23-9-6-19(13-22(23)14-24)4-7-21-8-5-20(12-18(21)3)15-26-11-10-25-16-26/h5-6,8-13,16-17H,15H2,1-3H3
InChIKeyNYRGTKLVYQZIOG-UHFFFAOYSA-N
XLogP4.30
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
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 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile (CID 57331754) is 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile is Cc1cc(Cn2ccnc2)ccc1C#Cc1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile?
The InChIKey is NYRGTKLVYQZIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-17(2)27-23-9-6-19(13-22(23)14-24)4-7-21-8-5-20(12-18(21)3)15-26-11-10-25-16-26/h5-6,8-13,16-17H,15H2,1-3H3.
What are the key properties of 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile?
5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 355.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 57331754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).