2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C20H14BrClN2O7 — CID 126048322

IUPAC2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C20H14BrClN2O7/c1-30-15-8-10(7-12(21)17(15)31-9-16(25)26)6-11-18(27)23-20(29)24(19(11)28)14-5-3-2-4-13(14)22/h2-8H,9H2,1H3,(H,25,26)(H,23,27,29)/b11-6+
InChIKeyKPZPYJMQHVZHDJ-IZZDOVSWSA-N
MW509.70 g/mol
LogP3.24
Rot. Bonds6

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

2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126048322) has the molecular formula C20H14BrClN2O7 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID126048322
Molecular FormulaC20H14BrClN2O7
Molecular Weight509.70 g/mol
Exact Mass507.97
IUPAC Name2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C20H14BrClN2O7/c1-30-15-8-10(7-12(21)17(15)31-9-16(25)26)6-11-18(27)23-20(29)24(19(11)28)14-5-3-2-4-13(14)22/h2-8H,9H2,1H3,(H,25,26)(H,23,27,29)/b11-6+
InChIKeyKPZPYJMQHVZHDJ-IZZDOVSWSA-N
XLogP3.24
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.24
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'}

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Related Compounds

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
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126048410
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 2281523
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 126226206
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 21378039
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126073163
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21378040

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126048322) is 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is KPZPYJMQHVZHDJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H14BrClN2O7/c1-30-15-8-10(7-12(21)17(15)31-9-16(25)26)6-11-18(27)23-20(29)24(19(11)28)14-5-3-2-4-13(14)22/h2-8H,9H2,1H3,(H,25,26)(H,23,27,29)/b11-6+.
What are the key properties of 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 509.70 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126048322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).