(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile

C22H20N2 — CID 21375475

IUPAC(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H20N2/c1-16-6-9-19(10-7-16)20(15-23)14-21-5-4-12-24(21)22-11-8-17(2)18(3)13-22/h4-14H,1-3H3/b20-14-
InChIKeyRWDGWEMANKKCDK-ZHZULCJRSA-N
MW312.42 g/mol
LogP5.47
Rot. Bonds3

About (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375475) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375475
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H20N2/c1-16-6-9-19(10-7-16)20(15-23)14-21-5-4-12-24(21)22-11-8-17(2)18(3)13-22/h4-14H,1-3H3/b20-14-
InChIKeyRWDGWEMANKKCDK-ZHZULCJRSA-N
XLogP5.47
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375475) is (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2cccn2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is RWDGWEMANKKCDK-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H20N2/c1-16-6-9-19(10-7-16)20(15-23)14-21-5-4-12-24(21)22-11-8-17(2)18(3)13-22/h4-14H,1-3H3/b20-14-.
What are the key properties of (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 312.42 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).