(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

C29H26Cl2N2O7 — CID 124531972

About (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124531972) has the molecular formula C29H26Cl2N2O7 and a molecular weight of 585.44 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531972
• Molecular Formula: C29H26Cl2N2O7
• Molecular Weight: 585.44 g/mol
• Exact Mass: 584.11
• IUPAC Name: (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4Cl)c(OC)c3)C2=O)c1
• InChI: InChI=1S/C29H26Cl2N2O7/c1-4-38-19-10-11-24(39-5-2)23(15-19)33-28(35)20(27(34)32-29(33)36)12-17-13-22(31)26(25(14-17)37-3)40-16-18-8-6-7-9-21(18)30/h6-15H,4-5,16H2,1-3H3,(H,32,34,36)/b20-12+
• InChIKey: RLNBISQTXWOYMT-UDWIEESQSA-N
• XLogP: 6.04
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 124531972) is (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4Cl)c(OC)c3)C2=O)c1.

What is the InChIKey of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is RLNBISQTXWOYMT-UDWIEESQSA-N. The full InChI is InChI=1S/C29H26Cl2N2O7/c1-4-38-19-10-11-24(39-5-2)23(15-19)33-28(35)20(27(34)32-29(33)36)12-17-13-22(31)26(25(14-17)37-3)40-16-18-8-6-7-9-21(18)30/h6-15H,4-5,16H2,1-3H3,(H,32,34,36)/b20-12+.

What are the key properties of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 585.44 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).