2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile

C28H24N2O4 — CID 66811058

IUPAC2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(C(C#N)=Cc3ccc(OC)cc3)cc2OC)cc1
InChIInChI=1S/C28H24N2O4/c1-31-23-9-5-19(6-10-23)13-21(17-29)25-15-28(34-4)26(16-27(25)33-3)22(18-30)14-20-7-11-24(32-2)12-8-20/h5-16H,1-4H3
InChIKeyAUMNUFHOTIYXPF-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.85
Rot. Bonds8

About 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile

2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 66811058) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID66811058
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(C(C#N)=Cc3ccc(OC)cc3)cc2OC)cc1
InChIInChI=1S/C28H24N2O4/c1-31-23-9-5-19(6-10-23)13-21(17-29)25-15-28(34-4)26(16-27(25)33-3)22(18-30)14-20-7-11-24(32-2)12-8-20/h5-16H,1-4H3
InChIKeyAUMNUFHOTIYXPF-UHFFFAOYSA-N
XLogP5.85
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile (CID 66811058) is 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2cc(OC)c(C(C#N)=Cc3ccc(OC)cc3)cc2OC)cc1.
What is the InChIKey of 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is AUMNUFHOTIYXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-31-23-9-5-19(6-10-23)13-21(17-29)25-15-28(34-4)26(16-27(25)33-3)22(18-30)14-20-7-11-24(32-2)12-8-20/h5-16H,1-4H3.
What are the key properties of 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile?
2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 452.51 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-cyano-2-(4-methoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 66811058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).