4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile

C28H22N2O3 — CID 21370735

IUPAC4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(/N=C/C=C/c3ccccc3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N2O3/c1-31-23-14-10-21(11-15-23)26-25(19-29)28(30-18-6-9-20-7-4-3-5-8-20)33-27(26)22-12-16-24(32-2)17-13-22/h3-18H,1-2H3/b9-6+,30-18+
InChIKeyFWZGPHYKWFNXSV-GXCKHALYSA-N
MW434.50 g/mol
LogP6.92
Rot. Bonds7

About 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile

4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile (PubChem CID 21370735) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile
PubChem CID21370735
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(/N=C/C=C/c3ccccc3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N2O3/c1-31-23-14-10-21(11-15-23)26-25(19-29)28(30-18-6-9-20-7-4-3-5-8-20)33-27(26)22-12-16-24(32-2)17-13-22/h3-18H,1-2H3/b9-6+,30-18+
InChIKeyFWZGPHYKWFNXSV-GXCKHALYSA-N
XLogP6.92
TPSA67.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.92
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 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile (CID 21370735) is 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile is COc1ccc(-c2oc(/N=C/C=C/c3ccccc3)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile?
The InChIKey is FWZGPHYKWFNXSV-GXCKHALYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-31-23-14-10-21(11-15-23)26-25(19-29)28(30-18-6-9-20-7-4-3-5-8-20)33-27(26)22-12-16-24(32-2)17-13-22/h3-18H,1-2H3/b9-6+,30-18+.
What are the key properties of 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile?
4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile has a molecular weight of 434.50 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile is sourced from PubChem (CID 21370735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).