4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile

C26H20N4O — CID 11361710

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C26H20N4O/c1-30-18-29-16-25(30)26(22-10-7-19(14-27)8-11-22)31-17-23-12-9-20(15-28)13-24(23)21-5-3-2-4-6-21/h2-13,16,18,26H,17H2,1H3
InChIKeyCXKCBVJOXUNDSU-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.14
Rot. Bonds6

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile (PubChem CID 11361710) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile
PubChem CID11361710
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C26H20N4O/c1-30-18-29-16-25(30)26(22-10-7-19(14-27)8-11-22)31-17-23-12-9-20(15-28)13-24(23)21-5-3-2-4-6-21/h2-13,16,18,26H,17H2,1H3
InChIKeyCXKCBVJOXUNDSU-UHFFFAOYSA-N
XLogP5.14
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile (CID 11361710) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile?
The InChIKey is CXKCBVJOXUNDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O/c1-30-18-29-16-25(30)26(22-10-7-19(14-27)8-11-22)31-17-23-12-9-20(15-28)13-24(23)21-5-3-2-4-6-21/h2-13,16,18,26H,17H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile has a molecular weight of 404.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-phenylbenzonitrile is sourced from PubChem (CID 11361710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).