4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile

C52H46N2O6 — CID 139175976

IUPAC4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
SMILESCOc1cc(OC)c(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c(OC)c1.COc1cc(OC)c(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c(OC)c1
InChIInChI=1S/2C26H23NO3/c2*1-28-23-16-25(29-2)24(26(17-23)30-3)15-14-21-8-6-19(7-9-21)4-5-20-10-12-22(18-27)13-11-20/h2*4-17H,1-3H3/b2*5-4+,15-14+
InChIKeyFZNWZQOMFRBFDS-CAANZARZSA-N
MW794.95 g/mol
LogP11.85
Rot. Bonds14

About 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile

4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile (PubChem CID 139175976) has the molecular formula C52H46N2O6 and a molecular weight of 794.95 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
PubChem CID139175976
Molecular FormulaC52H46N2O6
Molecular Weight794.95 g/mol
Exact Mass794.34
IUPAC Name4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
SMILESCOc1cc(OC)c(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c(OC)c1.COc1cc(OC)c(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c(OC)c1
InChIInChI=1S/2C26H23NO3/c2*1-28-23-16-25(29-2)24(26(17-23)30-3)15-14-21-8-6-19(7-9-21)4-5-20-10-12-22(18-27)13-11-20/h2*4-17H,1-3H3/b2*5-4+,15-14+
InChIKeyFZNWZQOMFRBFDS-CAANZARZSA-N
XLogP11.85
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-methoxy(13C)benzonitrile
CID 175991125
4-[(3,5-dimethoxyphenyl)iminomethyl]benzonitrile
CID 86728880
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
(E)-3-(4-cyanophenyl)-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9096818
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
4-[4-[(E)-2-(6-methoxyquinolin-2-yl)ethenyl]phenyl]benzonitrile
CID 59562152
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile (CID 139175976) is 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile is COc1cc(OC)c(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c(OC)c1.COc1cc(OC)c(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c(OC)c1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The InChIKey is FZNWZQOMFRBFDS-CAANZARZSA-N. The full InChI is InChI=1S/2C26H23NO3/c2*1-28-23-16-25(29-2)24(26(17-23)30-3)15-14-21-8-6-19(7-9-21)4-5-20-10-12-22(18-27)13-11-20/h2*4-17H,1-3H3/b2*5-4+,15-14+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile?
4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile has a molecular weight of 794.95 g/mol, XLogP of 11.85, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 139175976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).