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

C26H18ClFN4O — CID 11442467

IUPAC3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C26H18ClFN4O/c1-32-16-31-14-25(32)26(19-7-8-20(13-30)24(28)11-19)33-15-21-6-5-17(12-29)9-23(21)18-3-2-4-22(27)10-18/h2-11,14,16,26H,15H2,1H3
InChIKeyKDNXAKFCCZIDDV-UHFFFAOYSA-N
MW456.91 g/mol
LogP5.93
Rot. Bonds6

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

3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile (PubChem CID 11442467) has the molecular formula C26H18ClFN4O and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
PubChem CID11442467
Molecular FormulaC26H18ClFN4O
Molecular Weight456.91 g/mol
Exact Mass456.12
IUPAC Name3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C26H18ClFN4O/c1-32-16-31-14-25(32)26(19-7-8-20(13-30)24(28)11-19)33-15-21-6-5-17(12-29)9-23(21)18-3-2-4-22(27)10-18/h2-11,14,16,26H,15H2,1H3
InChIKeyKDNXAKFCCZIDDV-UHFFFAOYSA-N
XLogP5.93
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 55.93
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-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile (CID 11442467) is 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The InChIKey is KDNXAKFCCZIDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O/c1-32-16-31-14-25(32)26(19-7-8-20(13-30)24(28)11-19)33-15-21-6-5-17(12-29)9-23(21)18-3-2-4-22(27)10-18/h2-11,14,16,26H,15H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
3-(3-chlorophenyl)-4-[[(4-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile has a molecular weight of 456.91 g/mol, XLogP of 5.93, 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-cyano-3-fluorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 11442467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).