(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C20H16BrFN2O4 — CID 1323571

IUPAC(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br
InChIInChI=1S/C20H16BrFN2O4/c1-11(2)28-17-8-3-12(10-16(17)21)9-15-18(25)23-20(27)24(19(15)26)14-6-4-13(22)5-7-14/h3-11H,1-2H3,(H,23,25,27)/b15-9+
InChIKeyPGADWBXQAGHHTF-OQLLNIDSSA-N
MW447.26 g/mol
LogP4.04
Rot. Bonds4

About (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1323571) has the molecular formula C20H16BrFN2O4 and a molecular weight of 447.26 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1323571
Molecular FormulaC20H16BrFN2O4
Molecular Weight447.26 g/mol
Exact Mass446.03
IUPAC Name(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br
InChIInChI=1S/C20H16BrFN2O4/c1-11(2)28-17-8-3-12(10-16(17)21)9-15-18(25)23-20(27)24(19(15)26)14-6-4-13(22)5-7-14/h3-11H,1-2H3,(H,23,25,27)/b15-9+
InChIKeyPGADWBXQAGHHTF-OQLLNIDSSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 54.04
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)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-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

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124551848
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2301053
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126174137
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253833
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124532228
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126368128
(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 21212677
(5Z)-1-(4-fluorophenyl)-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2274930
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126231635
(5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532489
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[4-[(2R)-butan-2-yl]phenyl]-1,3-diazinane-2,4,6-trione
CID 6879187

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 1323571) is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is CC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PGADWBXQAGHHTF-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H16BrFN2O4/c1-11(2)28-17-8-3-12(10-16(17)21)9-15-18(25)23-20(27)24(19(15)26)14-6-4-13(22)5-7-14/h3-11H,1-2H3,(H,23,25,27)/b15-9+.
What are the key properties of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 447.26 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1323571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).