(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione

C20H22ClN3O2 — CID 126174616

IUPAC(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C(C)(C)C
InChIInChI=1S/C20H22ClN3O2/c1-12-10-14(13(2)24(12)20(3,4)5)11-17-18(25)23(19(26)22-17)16-8-6-15(21)7-9-16/h6-11H,1-5H3,(H,22,26)/b17-11+
InChIKeyQOMYCINQAWTCHZ-GZTJUZNOSA-N
MW371.87 g/mol
LogP4.61
Rot. Bonds2

About (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione

(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione (PubChem CID 126174616) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
PubChem CID126174616
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C(C)(C)C
InChIInChI=1S/C20H22ClN3O2/c1-12-10-14(13(2)24(12)20(3,4)5)11-17-18(25)23(19(26)22-17)16-8-6-15(21)7-9-16/h6-11H,1-5H3,(H,22,26)/b17-11+
InChIKeyQOMYCINQAWTCHZ-GZTJUZNOSA-N
XLogP4.61
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-(4-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 838584
(5E)-3-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126255508
(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126180727
(5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126252226
(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126016068
(5E)-3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]imidazolidine-2,4-dione
CID 6433059
(5Z)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 46500101
(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 889426
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126104375
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2927907
(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126077653
(5E)-3-(3-chlorophenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074062

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione (CID 126174616) is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C(C)(C)C.
What is the InChIKey of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?
The InChIKey is QOMYCINQAWTCHZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-12-10-14(13(2)24(12)20(3,4)5)11-17-18(25)23(19(26)22-17)16-8-6-15(21)7-9-16/h6-11H,1-5H3,(H,22,26)/b17-11+.
What are the key properties of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione has a molecular weight of 371.87 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 126174616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).