(5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C29H23Cl3N2O5 — CID 126000692

About (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126000692) has the molecular formula C29H23Cl3N2O5 and a molecular weight of 585.87 g/mol. Its IUPAC name is (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126000692
• Molecular Formula: C29H23Cl3N2O5
• Molecular Weight: 585.87 g/mol
• Exact Mass: 584.07
• IUPAC Name: (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H23Cl3N2O5/c1-4-5-19-10-18(13-25(38-3)26(19)39-15-17-7-9-22(30)24(32)12-17)11-21-27(35)33-29(37)34(28(21)36)20-8-6-16(2)23(31)14-20/h4,6-14H,1,5,15H2,2-3H3,(H,33,35,37)/b21-11-
• InChIKey: YGANJXUJSFYHNV-NHDPSOOVSA-N
• XLogP: 6.94
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.87
LogP ≤ 5	6.94
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': 'isolated_alkene', '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)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126000692) is (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is YGANJXUJSFYHNV-NHDPSOOVSA-N. The full InChI is InChI=1S/C29H23Cl3N2O5/c1-4-5-19-10-18(13-25(38-3)26(19)39-15-17-7-9-22(30)24(32)12-17)11-21-27(35)33-29(37)34(28(21)36)20-8-6-16(2)23(31)14-20/h4,6-14H,1,5,15H2,2-3H3,(H,33,35,37)/b21-11-.

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

(5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 585.87 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126000692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).