(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile

C20H15FN2 — CID 67920155

IUPAC(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1c(/C=C/C#N)c(-c2ccc(F)cc2)cn1-c1ccccc1
InChIInChI=1S/C20H15FN2/c1-15-19(8-5-13-22)20(16-9-11-17(21)12-10-16)14-23(15)18-6-3-2-4-7-18/h2-12,14H,1H3/b8-5+
InChIKeyLRFJRAVIDCLBGT-VMPITWQZSA-N
MW302.35 g/mol
LogP5.13
Rot. Bonds3

About (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile

(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 67920155) has the molecular formula C20H15FN2 and a molecular weight of 302.35 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile
PubChem CID67920155
Molecular FormulaC20H15FN2
Molecular Weight302.35 g/mol
Exact Mass302.12
IUPAC Name(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1c(/C=C/C#N)c(-c2ccc(F)cc2)cn1-c1ccccc1
InChIInChI=1S/C20H15FN2/c1-15-19(8-5-13-22)20(16-9-11-17(21)12-10-16)14-23(15)18-6-3-2-4-7-18/h2-12,14H,1H3/b8-5+
InChIKeyLRFJRAVIDCLBGT-VMPITWQZSA-N
XLogP5.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.35
LogP ≤ 55.13
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-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile (CID 67920155) is (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile is Cc1c(/C=C/C#N)c(-c2ccc(F)cc2)cn1-c1ccccc1.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is LRFJRAVIDCLBGT-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15FN2/c1-15-19(8-5-13-22)20(16-9-11-17(21)12-10-16)14-23(15)18-6-3-2-4-7-18/h2-12,14H,1H3/b8-5+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile?
(E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 302.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 67920155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).