2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C21H17BrN2O6 — CID 74017117

IUPAC2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)O)c(Br)c3)C2=O)c1
InChIInChI=1S/C21H17BrN2O6/c1-11-5-12(2)7-14(6-11)24-20(28)15(19(27)23-21(24)29)8-13-3-4-17(16(22)9-13)30-10-18(25)26/h3-9H,10H2,1-2H3,(H,25,26)(H,23,27,29)
InChIKeyUPQZRXSKUFGOBH-UHFFFAOYSA-N
MW473.28 g/mol
LogP3.20
Rot. Bonds5

About 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 74017117) has the molecular formula C21H17BrN2O6 and a molecular weight of 473.28 g/mol. Its IUPAC name is 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID74017117
Molecular FormulaC21H17BrN2O6
Molecular Weight473.28 g/mol
Exact Mass472.03
IUPAC Name2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)O)c(Br)c3)C2=O)c1
InChIInChI=1S/C21H17BrN2O6/c1-11-5-12(2)7-14(6-11)24-20(28)15(19(27)23-21(24)29)8-13-3-4-17(16(22)9-13)30-10-18(25)26/h3-9H,10H2,1-2H3,(H,25,26)(H,23,27,29)
InChIKeyUPQZRXSKUFGOBH-UHFFFAOYSA-N
XLogP3.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 53.20
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'}

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Related Compounds

2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 46496581
2-[2-bromo-4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2235968
2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2236202
2-[2-chloro-4-[(Z)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2282280
2-[2-bromo-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932257
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
ethyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2240169
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126231635
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051577

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 74017117) is 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)O)c(Br)c3)C2=O)c1.
What is the InChIKey of 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UPQZRXSKUFGOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O6/c1-11-5-12(2)7-14(6-11)24-20(28)15(19(27)23-21(24)29)8-13-3-4-17(16(22)9-13)30-10-18(25)26/h3-9H,10H2,1-2H3,(H,25,26)(H,23,27,29).
What are the key properties of 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 473.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 74017117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).