2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide

C28H20FN5O6 — CID 3305629

IUPAC2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2F)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H20FN5O6/c1-17-13-19(14-20(16-30)28(35)31-25-6-4-3-5-24(25)29)18(2)32(17)21-7-10-23(11-8-21)40-27-12-9-22(33(36)37)15-26(27)34(38)39/h3-15H,1-2H3,(H,31,35)
InChIKeyLTKZCKJEIJOXFU-UHFFFAOYSA-N
MW541.50 g/mol
LogP6.39
Rot. Bonds8

About 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide

2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 3305629) has the molecular formula C28H20FN5O6 and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
PubChem CID3305629
Molecular FormulaC28H20FN5O6
Molecular Weight541.50 g/mol
Exact Mass541.14
IUPAC Name2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2F)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H20FN5O6/c1-17-13-19(14-20(16-30)28(35)31-25-6-4-3-5-24(25)29)18(2)32(17)21-7-10-23(11-8-21)40-27-12-9-22(33(36)37)15-26(27)34(38)39/h3-15H,1-2H3,(H,31,35)
InChIKeyLTKZCKJEIJOXFU-UHFFFAOYSA-N
XLogP6.39
TPSA153.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2-fluorophenyl)-3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 21215992
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 31676499
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126097548

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (CID 3305629) is 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccccc2F)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is LTKZCKJEIJOXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O6/c1-17-13-19(14-20(16-30)28(35)31-25-6-4-3-5-24(25)29)18(2)32(17)21-7-10-23(11-8-21)40-27-12-9-22(33(36)37)15-26(27)34(38)39/h3-15H,1-2H3,(H,31,35).
What are the key properties of 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 541.50 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3305629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).