(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C18H12Cl2N2O5 — CID 126070569

IUPAC(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)ccc1O
InChIInChI=1S/C18H12Cl2N2O5/c1-27-14-8-9(5-6-13(14)23)7-10-16(24)21-18(26)22(17(10)25)12-4-2-3-11(19)15(12)20/h2-8,23H,1H3,(H,21,24,26)/b10-7+
InChIKeyCIWRJAQOEZIWHO-JXMROGBWSA-N
MW407.21 g/mol
LogP3.37
Rot. Bonds3

About (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126070569) has the molecular formula C18H12Cl2N2O5 and a molecular weight of 407.21 g/mol. Its IUPAC name is (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126070569
Molecular FormulaC18H12Cl2N2O5
Molecular Weight407.21 g/mol
Exact Mass406.01
IUPAC Name(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)ccc1O
InChIInChI=1S/C18H12Cl2N2O5/c1-27-14-8-9(5-6-13(14)23)7-10-16(24)21-18(26)22(17(10)25)12-4-2-3-11(19)15(12)20/h2-8,23H,1H3,(H,21,24,26)/b10-7+
InChIKeyCIWRJAQOEZIWHO-JXMROGBWSA-N
XLogP3.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.37
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

(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344229
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
(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
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126102300
1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2939299
1-(4-ethylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6614826
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126239650
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126070569) is (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)ccc1O.
What is the InChIKey of (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CIWRJAQOEZIWHO-JXMROGBWSA-N. The full InChI is InChI=1S/C18H12Cl2N2O5/c1-27-14-8-9(5-6-13(14)23)7-10-16(24)21-18(26)22(17(10)25)12-4-2-3-11(19)15(12)20/h2-8,23H,1H3,(H,21,24,26)/b10-7+.
What are the key properties of (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 407.21 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126070569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).