4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

C20H14BrN2O6- — CID 2236180

IUPAC4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O
InChIInChI=1S/C20H15BrN2O6/c1-23-18(25)14(17(24)22-20(23)28)8-12-4-7-16(15(21)9-12)29-10-11-2-5-13(6-3-11)19(26)27/h2-9H,10H2,1H3,(H,26,27)(H,22,24,28)/p-1/b14-8+
InChIKeyGLXAOLSTAUCTFM-RIYZIHGNSA-M
MW458.24 g/mol
LogP1.48
Rot. Bonds5

About 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 2236180) has the molecular formula C20H14BrN2O6- and a molecular weight of 458.24 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID2236180
Molecular FormulaC20H14BrN2O6-
Molecular Weight458.24 g/mol
Exact Mass457.00
IUPAC Name4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O
InChIInChI=1S/C20H15BrN2O6/c1-23-18(25)14(17(24)22-20(23)28)8-12-4-7-16(15(21)9-12)29-10-11-2-5-13(6-3-11)19(26)27/h2-9H,10H2,1H3,(H,26,27)(H,22,24,28)/p-1/b14-8+
InChIKeyGLXAOLSTAUCTFM-RIYZIHGNSA-M
XLogP1.48
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2236202
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6979977
4-[(2-bromo-4-formylphenoxy)methyl]benzoate
CID 4745765
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1363315
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 46496581
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126194821
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386582
2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126202027
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 2236180) is 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is CN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O.
What is the InChIKey of 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is GLXAOLSTAUCTFM-RIYZIHGNSA-M. The full InChI is InChI=1S/C20H15BrN2O6/c1-23-18(25)14(17(24)22-20(23)28)8-12-4-7-16(15(21)9-12)29-10-11-2-5-13(6-3-11)19(26)27/h2-9H,10H2,1H3,(H,26,27)(H,22,24,28)/p-1/b14-8+.
What are the key properties of 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 458.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2236180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).