4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile

C25H19Cl2N3O — CID 10138638

IUPAC4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C25H19Cl2N3O/c1-30-16-29-14-24(30)25(18-7-5-17(13-28)6-8-18)31-15-20-9-10-22(27)12-23(20)19-3-2-4-21(26)11-19/h2-12,14,16,25H,15H2,1H3
InChIKeyBHZQJRLCCBRETP-UHFFFAOYSA-N
MW448.35 g/mol
LogP6.57
Rot. Bonds6

About 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 10138638) has the molecular formula C25H19Cl2N3O and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID10138638
Molecular FormulaC25H19Cl2N3O
Molecular Weight448.35 g/mol
Exact Mass447.09
IUPAC Name4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C25H19Cl2N3O/c1-30-16-29-14-24(30)25(18-7-5-17(13-28)6-8-18)31-15-20-9-10-22(27)12-23(20)19-3-2-4-21(26)11-19/h2-12,14,16,25H,15H2,1H3
InChIKeyBHZQJRLCCBRETP-UHFFFAOYSA-N
XLogP6.57
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 10138638) is 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is BHZQJRLCCBRETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O/c1-30-16-29-14-24(30)25(18-7-5-17(13-28)6-8-18)31-15-20-9-10-22(27)12-23(20)19-3-2-4-21(26)11-19/h2-12,14,16,25H,15H2,1H3.
What are the key properties of 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 448.35 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(3-chlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 10138638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).