3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile

C24H23FN2 — CID 3525897

IUPAC3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCc1cc(C)c(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)c(C)c1
InChIInChI=1S/C24H23FN2/c1-15-10-16(2)24(17(3)11-15)27-18(4)12-20(19(27)5)13-21(14-26)22-8-6-7-9-23(22)25/h6-13H,1-5H3
InChIKeyJIYVAGZJHSEQSS-UHFFFAOYSA-N
MW358.46 g/mol
LogP6.22
Rot. Bonds3

About 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3525897) has the molecular formula C24H23FN2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3525897
Molecular FormulaC24H23FN2
Molecular Weight358.46 g/mol
Exact Mass358.18
IUPAC Name3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCc1cc(C)c(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)c(C)c1
InChIInChI=1S/C24H23FN2/c1-15-10-16(2)24(17(3)11-15)27-18(4)12-20(19(27)5)13-21(14-26)22-8-6-7-9-23(22)25/h6-13H,1-5H3
InChIKeyJIYVAGZJHSEQSS-UHFFFAOYSA-N
XLogP6.22
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3525897) is 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile is Cc1cc(C)c(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)c(C)c1.
What is the InChIKey of 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is JIYVAGZJHSEQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2/c1-15-10-16(2)24(17(3)11-15)27-18(4)12-20(19(27)5)13-21(14-26)22-8-6-7-9-23(22)25/h6-13H,1-5H3.
What are the key properties of 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 358.46 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3525897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).