5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione

C23H20N4O5 — CID 1285570

IUPAC5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2NC(=O)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C23H20N4O5/c1-14-11-16(12-19-22(28)26(23(29)24-19)17-7-5-4-6-8-17)15(2)25(14)20-13-18(27(30)31)9-10-21(20)32-3/h4-13H,1-3H3,(H,24,29)
InChIKeyOHAVXDVESAJDJO-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.11
Rot. Bonds5

About 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione

5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione (PubChem CID 1285570) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
PubChem CID1285570
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2NC(=O)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C23H20N4O5/c1-14-11-16(12-19-22(28)26(23(29)24-19)17-7-5-4-6-8-17)15(2)25(14)20-13-18(27(30)31)9-10-21(20)32-3/h4-13H,1-3H3,(H,24,29)
InChIKeyOHAVXDVESAJDJO-UHFFFAOYSA-N
XLogP4.11
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126172592
N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126251409
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126227168
(5E)-3-(3-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126080475
methyl 5-[[4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3503706
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017335
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126246231
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126016068
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126246964
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
(5Z)-3-ethyl-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126384076

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
The IUPAC name of 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione (CID 1285570) is 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
The canonical SMILES for 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione is COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2NC(=O)N(c3ccccc3)C2=O)c1C.
What is the InChIKey of 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
The InChIKey is OHAVXDVESAJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-14-11-16(12-19-22(28)26(23(29)24-19)17-7-5-4-6-8-17)15(2)25(14)20-13-18(27(30)31)9-10-21(20)32-3/h4-13H,1-3H3,(H,24,29).
What are the key properties of 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione?
5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione has a molecular weight of 432.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 1285570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).