4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile

C26H22N4O4 — CID 11374441

IUPAC4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc([N+](=O)[O-])ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C26H22N4O4/c1-29-17-28-15-25(29)26(19-8-6-18(14-27)7-9-19)34-16-21-10-11-22(30(31)32)13-24(21)20-4-3-5-23(12-20)33-2/h3-13,15,17,26H,16H2,1-2H3
InChIKeyQZLFDHDIOAHDSL-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.18
Rot. Bonds8

About 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 11374441) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID11374441
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc([N+](=O)[O-])ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C26H22N4O4/c1-29-17-28-15-25(29)26(19-8-6-18(14-27)7-9-19)34-16-21-10-11-22(30(31)32)13-24(21)20-4-3-5-23(12-20)33-2/h3-13,15,17,26H,16H2,1-2H3
InChIKeyQZLFDHDIOAHDSL-UHFFFAOYSA-N
XLogP5.18
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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)(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-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 11431774
4-({[4-amino-2-(3-methoxyphenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 11327727
4-{[(S)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11327980
N-(4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)phenyl)-2-methoxyacetamide
CID 11329445
N-(4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)phenyl)methanesulfonamide
CID 11352596
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-ethoxyphenyl)benzonitrile
CID 11362876
6-(((1-(4-cyanobenzyl)-1H-imidazol-5-yl)methoxy)methyl)-4''-(trifluoromethoxy)biphenyl-3-carbonitrile
CID 10390776
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(3-trifluoromethoxy-phenyl)-pyridine-2-carbonitrile
CID 44286420

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 11374441) is 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is COc1cccc(-c2cc([N+](=O)[O-])ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is QZLFDHDIOAHDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-29-17-28-15-25(29)26(19-8-6-18(14-27)7-9-19)34-16-21-10-11-22(30(31)32)13-24(21)20-4-3-5-23(12-20)33-2/h3-13,15,17,26H,16H2,1-2H3.
What are the key properties of 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 454.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxyphenyl)-4-nitrophenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 11374441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).