(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C21H16FIN2 — CID 6051417

IUPAC(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2ccccc2F)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C21H16FIN2/c1-14-11-16(12-17(13-24)20-5-3-4-6-21(20)22)15(2)25(14)19-9-7-18(23)8-10-19/h3-12H,1-2H3/b17-12+
InChIKeyIVMITYIBBQSGOL-SFQUDFHCSA-N
MW442.28 g/mol
LogP5.90
Rot. Bonds3

About (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 6051417) has the molecular formula C21H16FIN2 and a molecular weight of 442.28 g/mol. Its IUPAC name is (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
PubChem CID6051417
Molecular FormulaC21H16FIN2
Molecular Weight442.28 g/mol
Exact Mass442.03
IUPAC Name(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2ccccc2F)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C21H16FIN2/c1-14-11-16(12-17(13-24)20-5-3-4-6-21(20)22)15(2)25(14)19-9-7-18(23)8-10-19/h3-12H,1-2H3/b17-12+
InChIKeyIVMITYIBBQSGOL-SFQUDFHCSA-N
XLogP5.90
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 55.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033
3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3525897
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3554169
2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 5030808
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2-(2-chlorophenyl)-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 3933290
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3447142

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 6051417) is (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2ccccc2F)c(C)n1-c1ccc(I)cc1.
What is the InChIKey of (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is IVMITYIBBQSGOL-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H16FIN2/c1-14-11-16(12-17(13-24)20-5-3-4-6-21(20)22)15(2)25(14)19-9-7-18(23)8-10-19/h3-12H,1-2H3/b17-12+.
What are the key properties of (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 442.28 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6051417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).