2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

C28H21N3O2 — CID 126357508

IUPAC2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccccc3OCC#N)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H21N3O2/c1-19-7-11-21(12-8-19)26-24(17-30)28(33-27(26)22-13-9-20(2)10-14-22)31-18-23-5-3-4-6-25(23)32-16-15-29/h3-14,18H,16H2,1-2H3
InChIKeyZIXWXLNJMYOALE-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.76
Rot. Bonds6

About 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126357508) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID126357508
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Name2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccccc3OCC#N)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H21N3O2/c1-19-7-11-21(12-8-19)26-24(17-30)28(33-27(26)22-13-9-20(2)10-14-22)31-18-23-5-3-4-6-25(23)32-16-15-29/h3-14,18H,16H2,1-2H3
InChIKeyZIXWXLNJMYOALE-UHFFFAOYSA-N
XLogP6.76
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126357508) is 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3ccccc3OCC#N)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is ZIXWXLNJMYOALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-19-7-11-21(12-8-19)26-24(17-30)28(33-27(26)22-13-9-20(2)10-14-22)31-18-23-5-3-4-6-25(23)32-16-15-29/h3-14,18H,16H2,1-2H3.
What are the key properties of 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126357508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).