(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H23N3O5 — CID 126248946

IUPAC(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(O)cc3)c2C)C1=O
InChIInChI=1S/C25H23N3O5/c1-4-33-22-8-6-5-7-21(22)28-24(31)20(23(30)26-25(28)32)14-17-13-15(2)27(16(17)3)18-9-11-19(29)12-10-18/h5-14,29H,4H2,1-3H3,(H,26,30,32)/b20-14+
InChIKeyYFCRCEIFCNYWFB-XSFVSMFZSA-N
MW445.48 g/mol
LogP3.86
Rot. Bonds5

About (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126248946) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126248946
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(O)cc3)c2C)C1=O
InChIInChI=1S/C25H23N3O5/c1-4-33-22-8-6-5-7-21(22)28-24(31)20(23(30)26-25(28)32)14-17-13-15(2)27(16(17)3)18-9-11-19(29)12-10-18/h5-14,29H,4H2,1-3H3,(H,26,30,32)/b20-14+
InChIKeyYFCRCEIFCNYWFB-XSFVSMFZSA-N
XLogP3.86
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179299
4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21233818
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
methyl 4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124652673
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1366669
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126192889
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126248946) is (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(O)cc3)c2C)C1=O.
What is the InChIKey of (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YFCRCEIFCNYWFB-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-4-33-22-8-6-5-7-21(22)28-24(31)20(23(30)26-25(28)32)14-17-13-15(2)27(16(17)3)18-9-11-19(29)12-10-18/h5-14,29H,4H2,1-3H3,(H,26,30,32)/b20-14+.
What are the key properties of (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 445.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126248946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).