(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile

C22H20N2O2 — CID 11544719

IUPAC(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(=C/C#N)c2cccc(-n3cccc3)c2)ccc1OC
InChIInChI=1S/C22H20N2O2/c1-3-26-22-16-18(9-10-21(22)25-2)20(11-12-23)17-7-6-8-19(15-17)24-13-4-5-14-24/h4-11,13-16H,3H2,1-2H3/b20-11+
InChIKeyGNBIGFQAAPUGIE-RGVLZGJSSA-N
MW344.41 g/mol
LogP4.84
Rot. Bonds6

About (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile

(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile (PubChem CID 11544719) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
PubChem CID11544719
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(=C/C#N)c2cccc(-n3cccc3)c2)ccc1OC
InChIInChI=1S/C22H20N2O2/c1-3-26-22-16-18(9-10-21(22)25-2)20(11-12-23)17-7-6-8-19(15-17)24-13-4-5-14-24/h4-11,13-16H,3H2,1-2H3/b20-11+
InChIKeyGNBIGFQAAPUGIE-RGVLZGJSSA-N
XLogP4.84
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile (CID 11544719) is (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile is CCOc1cc(/C(=C/C#N)c2cccc(-n3cccc3)c2)ccc1OC.
What is the InChIKey of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile?
The InChIKey is GNBIGFQAAPUGIE-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-3-26-22-16-18(9-10-21(22)25-2)20(11-12-23)17-7-6-8-19(15-17)24-13-4-5-14-24/h4-11,13-16H,3H2,1-2H3/b20-11+.
What are the key properties of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile?
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile has a molecular weight of 344.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 11544719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).