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

C26H21BrN2O4 — CID 46496581

IUPAC(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1
InChIInChI=1S/C26H21BrN2O4/c1-16-10-17(2)12-20(11-16)29-25(31)21(24(30)28-26(29)32)13-19-8-9-23(22(27)14-19)33-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,30,32)/b21-13+
InChIKeyIJMLDBWEWARNAU-FYJGNVAPSA-N
MW505.37 g/mol
LogP5.31
Rot. Bonds5

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

(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 46496581) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID46496581
Molecular FormulaC26H21BrN2O4
Molecular Weight505.37 g/mol
Exact Mass504.07
IUPAC Name(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1
InChIInChI=1S/C26H21BrN2O4/c1-16-10-17(2)12-20(11-16)29-25(31)21(24(30)28-26(29)32)13-19-8-9-23(22(27)14-19)33-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,30,32)/b21-13+
InChIKeyIJMLDBWEWARNAU-FYJGNVAPSA-N
XLogP5.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3,5-dimethylphenyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323569
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5499229
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386582
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126383163
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5499230
5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3127596
2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273252
1-(4-bromophenyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4238985

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 46496581) is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1.
What is the InChIKey of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IJMLDBWEWARNAU-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-16-10-17(2)12-20(11-16)29-25(31)21(24(30)28-26(29)32)13-19-8-9-23(22(27)14-19)33-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,30,32)/b21-13+.
What are the key properties of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 505.37 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46496581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).