(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H16Cl3FN2O4 — CID 126055986

About (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126055986) has the molecular formula C25H16Cl3FN2O4 and a molecular weight of 533.77 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126055986
• Molecular Formula: C25H16Cl3FN2O4
• Molecular Weight: 533.77 g/mol
• Exact Mass: 532.02
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O
• InChI: InChI=1S/C25H16Cl3FN2O4/c1-13-17(26)6-4-8-21(13)31-24(33)16(23(32)30-25(31)34)9-14-10-18(27)22(19(28)11-14)35-12-15-5-2-3-7-20(15)29/h2-11H,12H2,1H3,(H,30,32,34)/b16-9+
• InChIKey: WQLLALFUZSRWLF-CXUHLZMHSA-N
• XLogP: 6.34
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.77
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126055986) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O.

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

The InChIKey is WQLLALFUZSRWLF-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H16Cl3FN2O4/c1-13-17(26)6-4-8-21(13)31-24(33)16(23(32)30-25(31)34)9-14-10-18(27)22(19(28)11-14)35-12-15-5-2-3-7-20(15)29/h2-11H,12H2,1H3,(H,30,32,34)/b16-9+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 533.77 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).