(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C27H23BrN2O5 — CID 98063003

IUPAC(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H23BrN2O5/c1-17-3-8-21(9-4-17)30-26(32)23(25(31)29-27(30)33)16-19-15-20(28)7-12-24(19)35-14-13-34-22-10-5-18(2)6-11-22/h3-12,15-16H,13-14H2,1-2H3,(H,29,31,33)/b23-16+
InChIKeyVALUETALHCJDFH-XQNSMLJCSA-N
MW535.39 g/mol
LogP5.19
Rot. Bonds7

About (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 98063003) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID98063003
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC Name(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H23BrN2O5/c1-17-3-8-21(9-4-17)30-26(32)23(25(31)29-27(30)33)16-19-15-20(28)7-12-24(19)35-14-13-34-22-10-5-18(2)6-11-22/h3-12,15-16H,13-14H2,1-2H3,(H,29,31,33)/b23-16+
InChIKeyVALUETALHCJDFH-XQNSMLJCSA-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

(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5499229
(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6174399
ethyl 2-[4-bromo-2-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368949
ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368947
1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3969880
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601765
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126274856

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 98063003) is (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VALUETALHCJDFH-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-17-3-8-21(9-4-17)30-26(32)23(25(31)29-27(30)33)16-19-15-20(28)7-12-24(19)35-14-13-34-22-10-5-18(2)6-11-22/h3-12,15-16H,13-14H2,1-2H3,(H,29,31,33)/b23-16+.
What are the key properties of (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-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 (5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98063003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).