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

C23H21BrN2O7 — CID 3843870

IUPAC2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C23H21BrN2O7/c1-12(2)14-4-6-15(7-5-14)26-22(30)16(21(29)25-23(26)31)8-13-9-17(24)20(18(10-13)32-3)33-11-19(27)28/h4-10,12H,11H2,1-3H3,(H,27,28)(H,25,29,31)
InChIKeyIJLAPYORPLVHMH-UHFFFAOYSA-N
MW517.33 g/mol
LogP3.71
Rot. Bonds7

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

2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 3843870) has the molecular formula C23H21BrN2O7 and a molecular weight of 517.33 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID3843870
Molecular FormulaC23H21BrN2O7
Molecular Weight517.33 g/mol
Exact Mass516.05
IUPAC Name2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C23H21BrN2O7/c1-12(2)14-4-6-15(7-5-14)26-22(30)16(21(29)25-23(26)31)8-13-9-17(24)20(18(10-13)32-3)33-11-19(27)28/h4-10,12H,11H2,1-3H3,(H,27,28)(H,25,29,31)
InChIKeyIJLAPYORPLVHMH-UHFFFAOYSA-N
XLogP3.71
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
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'}

Analyze 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 2883879
2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126049891
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2880789
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
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
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126230788
2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126275404
2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385980

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 3843870) is 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is IJLAPYORPLVHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O7/c1-12(2)14-4-6-15(7-5-14)26-22(30)16(21(29)25-23(26)31)8-13-9-17(24)20(18(10-13)32-3)33-11-19(27)28/h4-10,12H,11H2,1-3H3,(H,27,28)(H,25,29,31).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 517.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3843870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).