4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile

C31H23NO2 — CID 102082418

IUPAC4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile
SMILESCOc1ccc(/C=C2\C=C(c3ccc(C#N)cc3)OC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H23NO2/c1-33-29-18-14-23(15-19-29)20-28-21-30(25-16-12-24(22-32)13-17-25)34-31(28,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-21H,1H3/b28-20+
InChIKeyZFTADSFZIHYCEO-VFCFBJKWSA-N
MW441.53 g/mol
LogP6.97
Rot. Bonds5

About 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile

4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile (PubChem CID 102082418) has the molecular formula C31H23NO2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile
PubChem CID102082418
Molecular FormulaC31H23NO2
Molecular Weight441.53 g/mol
Exact Mass441.17
IUPAC Name4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile
SMILESCOc1ccc(/C=C2\C=C(c3ccc(C#N)cc3)OC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H23NO2/c1-33-29-18-14-23(15-19-29)20-28-21-30(25-16-12-24(22-32)13-17-25)34-31(28,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-21H,1H3/b28-20+
InChIKeyZFTADSFZIHYCEO-VFCFBJKWSA-N
XLogP6.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile?
The IUPAC name of 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile (CID 102082418) is 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile.
What is the SMILES notation for 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile?
The canonical SMILES for 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile is COc1ccc(/C=C2\C=C(c3ccc(C#N)cc3)OC2(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile?
The InChIKey is ZFTADSFZIHYCEO-VFCFBJKWSA-N. The full InChI is InChI=1S/C31H23NO2/c1-33-29-18-14-23(15-19-29)20-28-21-30(25-16-12-24(22-32)13-17-25)34-31(28,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-21H,1H3/b28-20+.
What are the key properties of 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile?
4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile has a molecular weight of 441.53 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(4-methoxyphenyl)methylidene]-5,5-diphenylfuran-2-yl]benzonitrile is sourced from PubChem (CID 102082418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).