(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C27H22Cl2N2O5 — CID 5441940

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5441940) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 5441940
• Molecular Formula: C27H22Cl2N2O5
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.09
• IUPAC Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H22Cl2N2O5/c1-15-8-16(2)10-20(9-15)31-26(33)21(25(32)30-27(31)34)11-17-4-7-23(24(12-17)35-3)36-14-18-5-6-19(28)13-22(18)29/h4-13H,14H2,1-3H3,(H,30,32,34)/b21-11-
• InChIKey: OPTYHVMBUMEDIT-NHDPSOOVSA-N
• XLogP: 5.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 5441940) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is OPTYHVMBUMEDIT-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-15-8-16(2)10-20(9-15)31-26(33)21(25(32)30-27(31)34)11-17-4-7-23(24(12-17)35-3)36-14-18-5-6-19(28)13-22(18)29/h4-13H,14H2,1-3H3,(H,30,32,34)/b21-11-.

What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 525.39 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5441940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).