(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H14ClF3N2O4 — CID 1349249

IUPAC(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C20H14ClF3N2O4/c1-2-30-16-6-4-3-5-11(16)9-13-17(27)25-19(29)26(18(13)28)15-10-12(20(22,23)24)7-8-14(15)21/h3-10H,2H2,1H3,(H,25,27,29)/b13-9-
InChIKeyAQWAYIOQTWSKJM-LCYFTJDESA-N
MW438.79 g/mol
LogP4.42
Rot. Bonds4

About (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1349249) has the molecular formula C20H14ClF3N2O4 and a molecular weight of 438.79 g/mol. Its IUPAC name is (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1349249
Molecular FormulaC20H14ClF3N2O4
Molecular Weight438.79 g/mol
Exact Mass438.06
IUPAC Name(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C20H14ClF3N2O4/c1-2-30-16-6-4-3-5-11(16)9-13-17(27)25-19(29)26(18(13)28)15-10-12(20(22,23)24)7-8-14(15)21/h3-10H,2H2,1H3,(H,25,27,29)/b13-9-
InChIKeyAQWAYIOQTWSKJM-LCYFTJDESA-N
XLogP4.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 54.42
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)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2280674
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
(5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126097103
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 4119899
(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860074
1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845221
(5E)-1-(3-chloro-4-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126099540
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1235568
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1349249) is (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O.
What is the InChIKey of (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AQWAYIOQTWSKJM-LCYFTJDESA-N. The full InChI is InChI=1S/C20H14ClF3N2O4/c1-2-30-16-6-4-3-5-11(16)9-13-17(27)25-19(29)26(18(13)28)15-10-12(20(22,23)24)7-8-14(15)21/h3-10H,2H2,1H3,(H,25,27,29)/b13-9-.
What are the key properties of (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 438.79 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1349249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).