(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H16ClN3O3 — CID 50856347

IUPAC(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)n1-c1ccccc1
InChIInChI=1S/C22H16ClN3O3/c1-14-7-10-18(25(14)16-5-3-2-4-6-16)13-19-20(27)24-22(29)26(21(19)28)17-11-8-15(23)9-12-17/h2-13H,1H3,(H,24,27,29)/b19-13+
InChIKeyPNOOOJYGYKAQCF-CPNJWEJPSA-N
MW405.84 g/mol
LogP4.11
Rot. Bonds3

About (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50856347) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50856347
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)n1-c1ccccc1
InChIInChI=1S/C22H16ClN3O3/c1-14-7-10-18(25(14)16-5-3-2-4-6-16)13-19-20(27)24-22(29)26(21(19)28)17-11-8-15(23)9-12-17/h2-13H,1H3,(H,24,27,29)/b19-13+
InChIKeyPNOOOJYGYKAQCF-CPNJWEJPSA-N
XLogP4.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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)-1-(4-methoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856346
(5E)-1-(3-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856337
(5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856201
(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856079
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856209
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50856926
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50856347) is (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)n1-c1ccccc1.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PNOOOJYGYKAQCF-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-14-7-10-18(25(14)16-5-3-2-4-6-16)13-19-20(27)24-22(29)26(21(19)28)17-11-8-15(23)9-12-17/h2-13H,1H3,(H,24,27,29)/b19-13+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 405.84 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50856347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).