(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C22H19BrCl2N2O5 — CID 126073163

IUPAC(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC
InChIInChI=1S/C22H19BrCl2N2O5/c1-4-11(2)32-19-14(23)9-12(10-17(19)31-3)8-13-20(28)26-22(30)27(21(13)29)16-7-5-6-15(24)18(16)25/h5-11H,4H2,1-3H3,(H,26,28,30)/b13-8+/t11-/m1/s1
InChIKeyBLMAQGGFWCWBME-KAQJVSAMSA-N
MW542.21 g/mol
LogP5.61
Rot. Bonds6

About (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126073163) has the molecular formula C22H19BrCl2N2O5 and a molecular weight of 542.21 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126073163
Molecular FormulaC22H19BrCl2N2O5
Molecular Weight542.21 g/mol
Exact Mass539.99
IUPAC Name(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC
InChIInChI=1S/C22H19BrCl2N2O5/c1-4-11(2)32-19-14(23)9-12(10-17(19)31-3)8-13-20(28)26-22(30)27(21(13)29)16-7-5-6-15(24)18(16)25/h5-11H,4H2,1-3H3,(H,26,28,30)/b13-8+/t11-/m1/s1
InChIKeyBLMAQGGFWCWBME-KAQJVSAMSA-N
XLogP5.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.21
LogP ≤ 55.61
H-Bond Donors ≤ 51
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

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4018047
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 41375966
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126249449
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41375904
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
3-[5-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4004016
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (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) is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is CC[C@@H](C)Oc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BLMAQGGFWCWBME-KAQJVSAMSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O5/c1-4-11(2)32-19-14(23)9-12(10-17(19)31-3)8-13-20(28)26-22(30)27(21(13)29)16-7-5-6-15(24)18(16)25/h5-11H,4H2,1-3H3,(H,26,28,30)/b13-8+/t11-/m1/s1.
What are the key properties of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 542.21 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126073163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).