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

C27H23N3O3 — CID 11339578

IUPAC4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc(C=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H23N3O3/c1-30-18-29-15-26(30)27(21-9-6-19(14-28)7-10-21)33-17-23-11-8-20(16-31)12-25(23)22-4-3-5-24(13-22)32-2/h3-13,15-16,18,27H,17H2,1-2H3
InChIKeyOBUCNJQMVYNQBD-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.09
Rot. Bonds8

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

4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 11339578) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID11339578
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc(C=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H23N3O3/c1-30-18-29-15-26(30)27(21-9-6-19(14-28)7-10-21)33-17-23-11-8-20(16-31)12-25(23)22-4-3-5-24(13-22)32-2/h3-13,15-16,18,27H,17H2,1-2H3
InChIKeyOBUCNJQMVYNQBD-UHFFFAOYSA-N
XLogP5.09
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 11339578) is 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is COc1cccc(-c2cc(C=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is OBUCNJQMVYNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-30-18-29-15-26(30)27(21-9-6-19(14-28)7-10-21)33-17-23-11-8-20(16-31)12-25(23)22-4-3-5-24(13-22)32-2/h3-13,15-16,18,27H,17H2,1-2H3.
What are the key properties of 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 437.50 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 11339578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).