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

C28H24N4O2 — CID 11453686

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile
SMILESCOCc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C28H24N4O2/c1-32-19-31-16-27(32)28(23-9-6-20(14-29)7-10-23)34-18-25-11-8-21(15-30)13-26(25)24-5-3-4-22(12-24)17-33-2/h3-13,16,19,28H,17-18H2,1-2H3
InChIKeyAIOFERITDFXPBZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.28
Rot. Bonds8

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

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile (PubChem CID 11453686) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile
PubChem CID11453686
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile
SMILESCOCc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C28H24N4O2/c1-32-19-31-16-27(32)28(23-9-6-20(14-29)7-10-23)34-18-25-11-8-21(15-30)13-26(25)24-5-3-4-22(12-24)17-33-2/h3-13,16,19,28H,17-18H2,1-2H3
InChIKeyAIOFERITDFXPBZ-UHFFFAOYSA-N
XLogP5.28
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile (CID 11453686) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile is COCc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile?
The InChIKey is AIOFERITDFXPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-32-19-31-16-27(32)28(23-9-6-20(14-29)7-10-23)34-18-25-11-8-21(15-30)13-26(25)24-5-3-4-22(12-24)17-33-2/h3-13,16,19,28H,17-18H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile has a molecular weight of 448.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-[3-(methoxymethyl)phenyl]benzonitrile is sourced from PubChem (CID 11453686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).