4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H16Br2N2O6 — CID 126074116

IUPAC4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H16Br2N2O6/c26-17-10-16(21(20(27)12-17)35-13-14-6-8-15(9-7-14)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-4-2-1-3-5-18/h1-12H,13H2,(H,32,33)(H,28,30,34)/b19-11+
InChIKeyPPMYZBJSQFQZQT-YBFXNURJSA-N
MW600.22 g/mol
LogP5.16
Rot. Bonds6

About 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126074116) has the molecular formula C25H16Br2N2O6 and a molecular weight of 600.22 g/mol. Its IUPAC name is 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126074116
Molecular FormulaC25H16Br2N2O6
Molecular Weight600.22 g/mol
Exact Mass597.94
IUPAC Name4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H16Br2N2O6/c26-17-10-16(21(20(27)12-17)35-13-14-6-8-15(9-7-14)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-4-2-1-3-5-18/h1-12H,13H2,(H,32,33)(H,28,30,34)/b19-11+
InChIKeyPPMYZBJSQFQZQT-YBFXNURJSA-N
XLogP5.16
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.22
LogP ≤ 55.16
H-Bond Donors ≤ 52
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'}

Analyze 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126031129
(5E)-5-[[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046007
(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126059189
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126056007
4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126079307
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
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056505
(5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126066598
4-[[2,4-dichloro-6-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126076891
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126049531
(5E)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054248
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126074116) is 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is PPMYZBJSQFQZQT-YBFXNURJSA-N. The full InChI is InChI=1S/C25H16Br2N2O6/c26-17-10-16(21(20(27)12-17)35-13-14-6-8-15(9-7-14)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-4-2-1-3-5-18/h1-12H,13H2,(H,32,33)(H,28,30,34)/b19-11+.
What are the key properties of 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 600.22 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126074116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).