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

C26H19ClN4O — CID 10127337

IUPAC3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H19ClN4O/c1-31-17-30-15-25(31)26(20-8-5-18(13-28)6-9-20)32-16-22-10-7-19(14-29)11-24(22)21-3-2-4-23(27)12-21/h2-12,15,17,26H,16H2,1H3
InChIKeyRGXWUSMPBUPQSB-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.79
Rot. Bonds6

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

3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile (PubChem CID 10127337) has the molecular formula C26H19ClN4O and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
PubChem CID10127337
Molecular FormulaC26H19ClN4O
Molecular Weight438.92 g/mol
Exact Mass438.12
IUPAC Name3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H19ClN4O/c1-31-17-30-15-25(31)26(20-8-5-18(13-28)6-9-20)32-16-22-10-7-19(14-29)11-24(22)21-3-2-4-23(27)12-21/h2-12,15,17,26H,16H2,1H3
InChIKeyRGXWUSMPBUPQSB-UHFFFAOYSA-N
XLogP5.79
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile (CID 10127337) is 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The InChIKey is RGXWUSMPBUPQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O/c1-31-17-30-15-25(31)26(20-8-5-18(13-28)6-9-20)32-16-22-10-7-19(14-29)11-24(22)21-3-2-4-23(27)12-21/h2-12,15,17,26H,16H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile has a molecular weight of 438.92 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 10127337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).