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

C28H24N4O2 — CID 11362876

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile
SMILESCCOc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C28H24N4O2/c1-3-33-25-12-10-22(11-13-25)26-14-21(16-30)6-9-24(26)18-34-28(27-17-31-19-32(27)2)23-7-4-20(15-29)5-8-23/h4-14,17,19,28H,3,18H2,1-2H3
InChIKeyRWTBJMBEVNIOKF-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.54
Rot. Bonds8

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

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile (PubChem CID 11362876) 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-(4-ethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile
PubChem CID11362876
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile
SMILESCCOc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C28H24N4O2/c1-3-33-25-12-10-22(11-13-25)26-14-21(16-30)6-9-24(26)18-34-28(27-17-31-19-32(27)2)23-7-4-20(15-29)5-8-23/h4-14,17,19,28H,3,18H2,1-2H3
InChIKeyRWTBJMBEVNIOKF-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
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-ethoxyphenyl)benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile (CID 11362876) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile is CCOc1ccc(-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-ethoxyphenyl)benzonitrile?
The InChIKey is RWTBJMBEVNIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-3-33-25-12-10-22(11-13-25)26-14-21(16-30)6-9-24(26)18-34-28(27-17-31-19-32(27)2)23-7-4-20(15-29)5-8-23/h4-14,17,19,28H,3,18H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-ethoxyphenyl)benzonitrile has a molecular weight of 448.53 g/mol, XLogP of 5.54, 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-(4-ethoxyphenyl)benzonitrile is sourced from PubChem (CID 11362876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).