5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C25H18BrClN2O5 — CID 4617801

IUPAC5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C25H18BrClN2O5/c26-17-4-10-20(11-5-17)33-12-13-34-21-3-1-2-16(14-21)15-22-23(30)28-25(32)29(24(22)31)19-8-6-18(27)7-9-19/h1-11,14-15H,12-13H2,(H,28,30,32)
InChIKeyKWRUBQKUOQDGLL-UHFFFAOYSA-N
MW541.79 g/mol
LogP5.23
Rot. Bonds7

About 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4617801) has the molecular formula C25H18BrClN2O5 and a molecular weight of 541.79 g/mol. Its IUPAC name is 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID4617801
Molecular FormulaC25H18BrClN2O5
Molecular Weight541.79 g/mol
Exact Mass540.01
IUPAC Name5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C25H18BrClN2O5/c26-17-4-10-20(11-5-17)33-12-13-34-21-3-1-2-16(14-21)15-22-23(30)28-25(32)29(24(22)31)19-8-6-18(27)7-9-19/h1-11,14-15H,12-13H2,(H,28,30,32)
InChIKeyKWRUBQKUOQDGLL-UHFFFAOYSA-N
XLogP5.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.79
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6165483
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3969880
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
1-(4-chlorophenyl)-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3964386
[3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126080602
1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5223994
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5202184
1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90687658
1-(4-chlorophenyl)-5-[(3-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90696252
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107
[3-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071731

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 4617801) is 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KWRUBQKUOQDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN2O5/c26-17-4-10-20(11-5-17)33-12-13-34-21-3-1-2-16(14-21)15-22-23(30)28-25(32)29(24(22)31)19-8-6-18(27)7-9-19/h1-11,14-15H,12-13H2,(H,28,30,32).
What are the key properties of 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 541.79 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4617801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).