2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid

C19H12BrClN2O6 — CID 126051682

IUPAC2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H12BrClN2O6/c20-11-1-4-13(5-2-11)23-18(27)14(17(26)22-19(23)28)8-10-7-12(21)3-6-15(10)29-9-16(24)25/h1-8H,9H2,(H,24,25)(H,22,26,28)/b14-8+
InChIKeyIHFIYMVVPXCOBM-RIYZIHGNSA-N
MW479.67 g/mol
LogP3.23
Rot. Bonds5

About 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid

2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid (PubChem CID 126051682) has the molecular formula C19H12BrClN2O6 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
PubChem CID126051682
Molecular FormulaC19H12BrClN2O6
Molecular Weight479.67 g/mol
Exact Mass477.96
IUPAC Name2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H12BrClN2O6/c20-11-1-4-13(5-2-11)23-18(27)14(17(26)22-19(23)28)8-10-7-12(21)3-6-15(10)29-9-16(24)25/h1-8H,9H2,(H,24,25)(H,22,26,28)/b14-8+
InChIKeyIHFIYMVVPXCOBM-RIYZIHGNSA-N
XLogP3.23
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.23
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-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
2-[4-chloro-2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2179226
(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601763
methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2893582
methyl 2-[2-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1341233
4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287435
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
2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126389260
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601765
2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051834
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532674

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid (CID 126051682) is 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid?
The InChIKey is IHFIYMVVPXCOBM-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H12BrClN2O6/c20-11-1-4-13(5-2-11)23-18(27)14(17(26)22-19(23)28)8-10-7-12(21)3-6-15(10)29-9-16(24)25/h1-8H,9H2,(H,24,25)(H,22,26,28)/b14-8+.
What are the key properties of 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid?
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid has a molecular weight of 479.67 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 126051682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).