5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione

C27H24N2O6 — CID 1347305

About 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione

5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 1347305) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 1347305
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)c(OC)c1
• InChI: InChI=1S/C27H24N2O6/c1-17-4-6-18(7-5-17)16-35-21-12-9-20(10-13-21)29-26(31)23(25(30)28-27(29)32)14-19-8-11-22(33-2)15-24(19)34-3/h4-15H,16H2,1-3H3,(H,28,30,32)
• InChIKey: PYAFHHDHYYMGBO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.26
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione (CID 1347305) is 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)c(OC)c1.

What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is PYAFHHDHYYMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17-4-6-18(7-5-17)16-35-21-12-9-20(10-13-21)29-26(31)23(25(30)28-27(29)32)14-19-8-11-22(33-2)15-24(19)34-3/h4-15H,16H2,1-3H3,(H,28,30,32).

What are the key properties of 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione?

5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 472.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1347305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).