[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

C24H18BrFN2O3 — CID 16510274

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(F)cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H18BrFN2O3/c1-15-11-18(16(2)28(15)22-9-5-20(25)6-10-22)12-19(13-27)24(30)31-14-23(29)17-3-7-21(26)8-4-17/h3-12H,14H2,1-2H3/b19-12+
InChIKeyKCWAYZOHNJGNDO-XDHOZWIPSA-N
MW481.32 g/mol
LogP5.33
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 16510274) has the molecular formula C24H18BrFN2O3 and a molecular weight of 481.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
PubChem CID16510274
Molecular FormulaC24H18BrFN2O3
Molecular Weight481.32 g/mol
Exact Mass480.05
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(F)cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H18BrFN2O3/c1-15-11-18(16(2)28(15)22-9-5-20(25)6-10-22)12-19(13-27)24(30)31-14-23(29)17-3-7-21(26)8-4-17/h3-12H,14H2,1-2H3/b19-12+
InChIKeyKCWAYZOHNJGNDO-XDHOZWIPSA-N
XLogP5.33
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.32
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16509964
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5126192
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961416
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4845651
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
(2-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 43036881
4-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269359
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (CID 16510274) is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(F)cc2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is KCWAYZOHNJGNDO-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H18BrFN2O3/c1-15-11-18(16(2)28(15)22-9-5-20(25)6-10-22)12-19(13-27)24(30)31-14-23(29)17-3-7-21(26)8-4-17/h3-12H,14H2,1-2H3/b19-12+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 481.32 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 16510274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).