(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

C33H30ClN3O5 — CID 126024745

About (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126024745) has the molecular formula C33H30ClN3O5 and a molecular weight of 584.07 g/mol. Its IUPAC name is (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126024745
• Molecular Formula: C33H30ClN3O5
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.19
• IUPAC Name: (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N(c2ccccc2)C1=O
• InChI: InChI=1S/C33H30ClN3O5/c1-22-19-25(23(2)36(22)28-13-15-29(16-14-28)42-21-24-9-11-26(34)12-10-24)20-30-31(38)35(17-18-41-3)33(40)37(32(30)39)27-7-5-4-6-8-27/h4-16,19-20H,17-18,21H2,1-3H3/b30-20-
• InChIKey: XVMDMFGEDOMMEI-COEJQBHMSA-N
• XLogP: 6.35
• TPSA: 81.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (CID 126024745) is (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N(c2ccccc2)C1=O.

What is the InChIKey of (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is XVMDMFGEDOMMEI-COEJQBHMSA-N. The full InChI is InChI=1S/C33H30ClN3O5/c1-22-19-25(23(2)36(22)28-13-15-29(16-14-28)42-21-24-9-11-26(34)12-10-24)20-30-31(38)35(17-18-41-3)33(40)37(32(30)39)27-7-5-4-6-8-27/h4-16,19-20H,17-18,21H2,1-3H3/b30-20-.

What are the key properties of (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?

(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 584.07 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126024745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).