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

C27H23BrN2O5 — CID 5202184

IUPAC1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(C)c1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C27H23BrN2O5/c1-17-4-3-5-18(2)24(17)35-15-14-34-22-12-6-19(7-13-22)16-23-25(31)29-27(33)30(26(23)32)21-10-8-20(28)9-11-21/h3-13,16H,14-15H2,1-2H3,(H,29,31,33)
InChIKeyQZDFUJRGUSUPDB-UHFFFAOYSA-N
MW535.39 g/mol
LogP5.19
Rot. Bonds7

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

1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5202184) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5202184
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC Name1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(C)c1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C27H23BrN2O5/c1-17-4-3-5-18(2)24(17)35-15-14-34-22-12-6-19(7-13-22)16-23-25(31)29-27(33)30(26(23)32)21-10-8-20(28)9-11-21/h3-13,16H,14-15H2,1-2H3,(H,29,31,33)
InChIKeyQZDFUJRGUSUPDB-UHFFFAOYSA-N
XLogP5.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 55.19
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

5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3948743
1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5098927
1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3969880
1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3900986
(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98208449
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
(5E)-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6165483
1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3352455
5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4617801
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5202184) is 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cccc(C)c1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QZDFUJRGUSUPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-17-4-3-5-18(2)24(17)35-15-14-34-22-12-6-19(7-13-22)16-23-25(31)29-27(33)30(26(23)32)21-10-8-20(28)9-11-21/h3-13,16H,14-15H2,1-2H3,(H,29,31,33).
What are the key properties of 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 535.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5202184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).