(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C20H21N3O3 — CID 126139590

IUPAC(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O
InChIInChI=1S/C20H21N3O3/c1-5-10-22-19(24)18(21-20(22)25)12-15-11-13(2)23(14(15)3)16-6-8-17(26-4)9-7-16/h5-9,11-12H,1,10H2,2-4H3,(H,21,25)/b18-12+
InChIKeyRYULQMCYAZPBHG-LDADJPATSA-N
MW351.41 g/mol
LogP3.18
Rot. Bonds5

About (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126139590) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID126139590
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O
InChIInChI=1S/C20H21N3O3/c1-5-10-22-19(24)18(21-20(22)25)12-15-11-13(2)23(14(15)3)16-6-8-17(26-4)9-7-16/h5-9,11-12H,1,10H2,2-4H3,(H,21,25)/b18-12+
InChIKeyRYULQMCYAZPBHG-LDADJPATSA-N
XLogP3.18
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131187
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126108175
(5E)-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126137900
ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1006371
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132044
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126141836
methyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126148006
3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 3553310
5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 1006561
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132542
(5E)-1-benzyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6270491
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126139590) is (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O.
What is the InChIKey of (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is RYULQMCYAZPBHG-LDADJPATSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-5-10-22-19(24)18(21-20(22)25)12-15-11-13(2)23(14(15)3)16-6-8-17(26-4)9-7-16/h5-9,11-12H,1,10H2,2-4H3,(H,21,25)/b18-12+.
What are the key properties of (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 351.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126139590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).