4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile

C27H26N4O — CID 75004286

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile
SMILESCCCC=CC=Cc1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C
InChIInChI=1S/C27H26N4O/c1-3-4-5-6-7-8-24-15-22(17-29)11-14-25(24)19-32-27(26-18-30-20-31(26)2)23-12-9-21(16-28)10-13-23/h5-15,18,20,27H,3-4,19H2,1-2H3
InChIKeyZEIRRWOZIKZYIO-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.84
Rot. Bonds9

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile (PubChem CID 75004286) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile
PubChem CID75004286
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile
SMILESCCCC=CC=Cc1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C
InChIInChI=1S/C27H26N4O/c1-3-4-5-6-7-8-24-15-22(17-29)11-14-25(24)19-32-27(26-18-30-20-31(26)2)23-12-9-21(16-28)10-13-23/h5-15,18,20,27H,3-4,19H2,1-2H3
InChIKeyZEIRRWOZIKZYIO-UHFFFAOYSA-N
XLogP5.84
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-cyanophenyl)-2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)ethyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 9933908
3-(3-chlorophenyl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10127337
4-({[4-chloro-2-(3-chlorophenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 10138638
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-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11305084
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(naphthalen-1-yl)benzonitrile
CID 11340002
3-(3-chlorophenyl)-4-{[(4-cyano-2-fluorophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11396942
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-{[(3,5-difluorophenyl)methyl]amino}benzonitrile
CID 11419991

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile (CID 75004286) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile is CCCC=CC=Cc1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile?
The InChIKey is ZEIRRWOZIKZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-3-4-5-6-7-8-24-15-22(17-29)11-14-25(24)19-32-27(26-18-30-20-31(26)2)23-12-9-21(16-28)10-13-23/h5-15,18,20,27H,3-4,19H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-hepta-1,3-dienylbenzonitrile is sourced from PubChem (CID 75004286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).