(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C21H16ClF3N2O4 — CID 2280674

IUPAC(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1
InChIInChI=1S/C21H16ClF3N2O4/c1-11(2)31-14-6-3-12(4-7-14)9-15-18(28)26-20(30)27(19(15)29)17-10-13(21(23,24)25)5-8-16(17)22/h3-11H,1-2H3,(H,26,28,30)/b15-9+
InChIKeyHIGXPLLEJBSNNZ-OQLLNIDSSA-N
MW452.82 g/mol
LogP4.81
Rot. Bonds4

About (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2280674) has the molecular formula C21H16ClF3N2O4 and a molecular weight of 452.82 g/mol. Its IUPAC name is (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2280674
Molecular FormulaC21H16ClF3N2O4
Molecular Weight452.82 g/mol
Exact Mass452.08
IUPAC Name(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1
InChIInChI=1S/C21H16ClF3N2O4/c1-11(2)31-14-6-3-12(4-7-14)9-15-18(28)26-20(30)27(19(15)29)17-10-13(21(23,24)25)5-8-16(17)22/h3-11H,1-2H3,(H,26,28,30)/b15-9+
InChIKeyHIGXPLLEJBSNNZ-OQLLNIDSSA-N
XLogP4.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.81
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'}

Analyze (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349249
1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845221
(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860074
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)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5Z)-1-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2248319
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 5498118
5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 883209
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2280674) is (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1.
What is the InChIKey of (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HIGXPLLEJBSNNZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4/c1-11(2)31-14-6-3-12(4-7-14)9-15-18(28)26-20(30)27(19(15)29)17-10-13(21(23,24)25)5-8-16(17)22/h3-11H,1-2H3,(H,26,28,30)/b15-9+.
What are the key properties of (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 452.82 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2280674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).