(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione

C23H20ClN3O2 — CID 126016068

IUPAC(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
SMILESCc1ccc(Cl)cc1-n1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C23H20ClN3O2/c1-14-9-10-18(24)13-21(14)26-15(2)11-17(16(26)3)12-20-22(28)27(23(29)25-20)19-7-5-4-6-8-19/h4-13H,1-3H3,(H,25,29)/b20-12+
InChIKeyAHXFKCFFKIXPKJ-UDWIEESQSA-N
MW405.89 g/mol
LogP5.15
Rot. Bonds3

About (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione

(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione (PubChem CID 126016068) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
PubChem CID126016068
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
SMILESCc1ccc(Cl)cc1-n1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C23H20ClN3O2/c1-14-9-10-18(24)13-21(14)26-15(2)11-17(16(26)3)12-20-22(28)27(23(29)25-20)19-7-5-4-6-8-19/h4-13H,1-3H3,(H,25,29)/b20-12+
InChIKeyAHXFKCFFKIXPKJ-UDWIEESQSA-N
XLogP5.15
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.15
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)-3-(3-chlorophenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074062
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017335
(5E)-3-(3-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074585
methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126071878
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 126071464
(5Z)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 46500101
(4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548529
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 126101708
(5E)-3-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126255508
(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126077653
3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 3553310
4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 6382538

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione (CID 126016068) is (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione is Cc1ccc(Cl)cc1-n1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C.
What is the InChIKey of (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
The InChIKey is AHXFKCFFKIXPKJ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-14-9-10-18(24)13-21(14)26-15(2)11-17(16(26)3)12-20-22(28)27(23(29)25-20)19-7-5-4-6-8-19/h4-13H,1-3H3,(H,25,29)/b20-12+.
What are the key properties of (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione has a molecular weight of 405.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 126016068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).