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

C27H22N4O2 — CID 11305084

IUPAC4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H22N4O2/c1-31-18-30-16-26(31)27(21-9-6-19(14-28)7-10-21)33-17-23-11-8-20(15-29)12-25(23)22-4-3-5-24(13-22)32-2/h3-13,16,18,27H,17H2,1-2H3/t27-/m1/s1
InChIKeyQQZYKSKGVSDVOW-HHHXNRCGSA-N
MW434.50 g/mol
LogP5.15
Rot. Bonds7

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

4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile (PubChem CID 11305084) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
PubChem CID11305084
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H22N4O2/c1-31-18-30-16-26(31)27(21-9-6-19(14-28)7-10-21)33-17-23-11-8-20(15-29)12-25(23)22-4-3-5-24(13-22)32-2/h3-13,16,18,27H,17H2,1-2H3/t27-/m1/s1
InChIKeyQQZYKSKGVSDVOW-HHHXNRCGSA-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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Related Compounds

Abt-100
CID 6451154
3-(3-chlorophenyl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10127337
4-({[4-chloro-2-(3-methoxyphenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 10138363
3-(2H-1,3-benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10138658
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-ethoxyphenyl)benzonitrile
CID 10195107
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 10238214
4-{[(4-cyanophenyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}-2-(naphthalen-1-yl)benzonitrile
CID 23646371
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3,5-difluorophenyl)benzonitrile
CID 11224449
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methoxyphenyl)benzonitrile
CID 11247532
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(naphthalen-1-yl)benzonitrile
CID 11340002
4-({[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 11374441
3-(3-chlorophenyl)-4-{[(4-cyano-2-fluorophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11396942

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile (CID 11305084) is 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The InChIKey is QQZYKSKGVSDVOW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-31-18-30-16-26(31)27(21-9-6-19(14-28)7-10-21)33-17-23-11-8-20(15-29)12-25(23)22-4-3-5-24(13-22)32-2/h3-13,16,18,27H,17H2,1-2H3/t27-/m1/s1.
What are the key properties of 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-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-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 11305084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).