(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C28H23N3O4 — CID 124550580

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N3O4/c1-18-15-22(16-25-26(32)29-28(34)30(27(25)33)17-24-9-6-14-35-24)19(2)31(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,29,32,34)/b25-16-
InChIKeyANFVHOQGEQADPC-XYGWBWBKSA-N
MW465.51 g/mol
LogP5.02
Rot. Bonds5

About (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124550580) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID124550580
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N3O4/c1-18-15-22(16-25-26(32)29-28(34)30(27(25)33)17-24-9-6-14-35-24)19(2)31(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,29,32,34)/b25-16-
InChIKeyANFVHOQGEQADPC-XYGWBWBKSA-N
XLogP5.02
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1388439
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1349418
(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6057592
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
5-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894900
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378137
(5E)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378604
5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1322240
(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 56689517
1-benzyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1400158
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 2291421

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 124550580) is (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ANFVHOQGEQADPC-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-18-15-22(16-25-26(32)29-28(34)30(27(25)33)17-24-9-6-14-35-24)19(2)31(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,29,32,34)/b25-16-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 465.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124550580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).