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

C27H22N4O2 — CID 11247532

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C27H22N4O2/c1-31-18-30-16-26(31)27(22-6-3-19(14-28)4-7-22)33-17-23-8-5-20(15-29)13-25(23)21-9-11-24(32-2)12-10-21/h3-13,16,18,27H,17H2,1-2H3
InChIKeyDRIXLVGOZDWKFA-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.15
Rot. Bonds7

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

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile (PubChem CID 11247532) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile
PubChem CID11247532
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C27H22N4O2/c1-31-18-30-16-26(31)27(22-6-3-19(14-28)4-7-22)33-17-23-8-5-20(15-29)13-25(23)21-9-11-24(32-2)12-10-21/h3-13,16,18,27H,17H2,1-2H3
InChIKeyDRIXLVGOZDWKFA-UHFFFAOYSA-N
XLogP5.15
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.15
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-(4-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile (CID 11247532) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile is COc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile?
The InChIKey is DRIXLVGOZDWKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-31-18-30-16-26(31)27(22-6-3-19(14-28)4-7-22)33-17-23-8-5-20(15-29)13-25(23)21-9-11-24(32-2)12-10-21/h3-13,16,18,27H,17H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methoxyphenyl)benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 5.15, 7 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-(4-methoxyphenyl)benzonitrile is sourced from PubChem (CID 11247532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).