(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C21H18Cl2N2O4 — CID 126095219

IUPAC(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C21H18Cl2N2O4/c1-3-12(2)29-17-10-5-4-7-13(17)11-14-19(26)24-21(28)25(20(14)27)16-9-6-8-15(22)18(16)23/h4-12H,3H2,1-2H3,(H,24,26,28)/b14-11+/t12-/m0/s1
InChIKeyLYSGCMNXCLCRMZ-SEVUAYLXSA-N
MW433.29 g/mol
LogP4.84
Rot. Bonds5

About (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126095219) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126095219
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C21H18Cl2N2O4/c1-3-12(2)29-17-10-5-4-7-13(17)11-14-19(26)24-21(28)25(20(14)27)16-9-6-8-15(22)18(16)23/h4-12H,3H2,1-2H3,(H,24,26,28)/b14-11+/t12-/m0/s1
InChIKeyLYSGCMNXCLCRMZ-SEVUAYLXSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 46741772
5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5243341
(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-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126104621
5-[(2-butan-2-yloxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3449151
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
(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-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2939299
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1305062

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126095219) is (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is CC[C@H](C)Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LYSGCMNXCLCRMZ-SEVUAYLXSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-3-12(2)29-17-10-5-4-7-13(17)11-14-19(26)24-21(28)25(20(14)27)16-9-6-8-15(22)18(16)23/h4-12H,3H2,1-2H3,(H,24,26,28)/b14-11+/t12-/m0/s1.
What are the key properties of (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 433.29 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126095219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).