(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

C29H24ClN3O5 — CID 126378604

About (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

(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 (PubChem CID 126378604) has the molecular formula C29H24ClN3O5 and a molecular weight of 529.98 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 126378604
• Molecular Formula: C29H24ClN3O5
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.14
• IUPAC Name: (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
• SMILES: Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H24ClN3O5/c1-18-14-21(15-26-27(34)31-29(36)32(28(26)35)16-25-4-3-13-37-25)19(2)33(18)23-9-11-24(12-10-23)38-17-20-5-7-22(30)8-6-20/h3-15H,16-17H2,1-2H3,(H,31,34,36)/b26-15+
• InChIKey: XNTFTSNJKPFRPC-CVKSISIWSA-N
• XLogP: 5.58
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of (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?

The InChIKey is XNTFTSNJKPFRPC-CVKSISIWSA-N. The full InChI is InChI=1S/C29H24ClN3O5/c1-18-14-21(15-26-27(34)31-29(36)32(28(26)35)16-25-4-3-13-37-25)19(2)33(18)23-9-11-24(12-10-23)38-17-20-5-7-22(30)8-6-20/h3-15H,16-17H2,1-2H3,(H,31,34,36)/b26-15+.

What are the key properties of (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?

(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 has a molecular weight of 529.98 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 126378604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).