(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione

C23H19BrFN3O2 — CID 126242847

IUPAC(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C23H19BrFN3O2/c1-14-10-17(15(2)28(14)21-9-8-18(24)12-19(21)25)11-20-22(29)27(23(30)26-20)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,30)/b20-11+
InChIKeySUFPPNACMKDUDS-RGVLZGJSSA-N
MW468.33 g/mol
LogP5.09
Rot. Bonds4

About (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 126242847) has the molecular formula C23H19BrFN3O2 and a molecular weight of 468.33 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
PubChem CID126242847
Molecular FormulaC23H19BrFN3O2
Molecular Weight468.33 g/mol
Exact Mass467.06
IUPAC Name(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C23H19BrFN3O2/c1-14-10-17(15(2)28(14)21-9-8-18(24)12-19(21)25)11-20-22(29)27(23(30)26-20)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,30)/b20-11+
InChIKeySUFPPNACMKDUDS-RGVLZGJSSA-N
XLogP5.09
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126026777
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2284911
4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1492504
(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126147212
(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126230128
(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126077392
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126236759
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 4538362
methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 126248406
methyl 3-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 4032799
(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300967

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 126242847) is (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1F.
What is the InChIKey of (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is SUFPPNACMKDUDS-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H19BrFN3O2/c1-14-10-17(15(2)28(14)21-9-8-18(24)12-19(21)25)11-20-22(29)27(23(30)26-20)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,30)/b20-11+.
What are the key properties of (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 468.33 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126242847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).