5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione

C25H18Br2N2O5 — CID 3127596

IUPAC5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H18Br2N2O5/c1-33-21-12-16(11-20(27)22(21)34-14-15-6-3-2-4-7-15)10-19-23(30)28-25(32)29(24(19)31)18-9-5-8-17(26)13-18/h2-13H,14H2,1H3,(H,28,30,32)
InChIKeyYOLQEMXPYOASMT-UHFFFAOYSA-N
MW586.24 g/mol
LogP5.47
Rot. Bonds6

About 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione

5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3127596) has the molecular formula C25H18Br2N2O5 and a molecular weight of 586.24 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3127596
Molecular FormulaC25H18Br2N2O5
Molecular Weight586.24 g/mol
Exact Mass583.96
IUPAC Name5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H18Br2N2O5/c1-33-21-12-16(11-20(27)22(21)34-14-15-6-3-2-4-7-15)10-19-23(30)28-25(32)29(24(19)31)18-9-5-8-17(26)13-18/h2-13H,14H2,1H3,(H,28,30,32)
InChIKeyYOLQEMXPYOASMT-UHFFFAOYSA-N
XLogP5.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.24
LogP ≤ 55.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124531826
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129
4-[[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124601637
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4656037
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532531
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261706
(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124533579
4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126078715
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2925789

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 3127596) is 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YOLQEMXPYOASMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2N2O5/c1-33-21-12-16(11-20(27)22(21)34-14-15-6-3-2-4-7-15)10-19-23(30)28-25(32)29(24(19)31)18-9-5-8-17(26)13-18/h2-13H,14H2,1H3,(H,28,30,32).
What are the key properties of 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 586.24 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3127596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).