(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C21H18BrClN2O5 — CID 124549411

IUPAC(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H18BrClN2O5/c1-3-8-30-18-11-16(22)12(10-17(18)29-2)9-15-19(26)24-21(28)25(20(15)27)14-6-4-13(23)5-7-14/h4-7,9-11H,3,8H2,1-2H3,(H,24,26,28)/b15-9-
InChIKeyVIWRMRPUKJMMHK-DHDCSXOGSA-N
MW493.74 g/mol
LogP4.57
Rot. Bonds6

About (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124549411) has the molecular formula C21H18BrClN2O5 and a molecular weight of 493.74 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124549411
Molecular FormulaC21H18BrClN2O5
Molecular Weight493.74 g/mol
Exact Mass492.01
IUPAC Name(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H18BrClN2O5/c1-3-8-30-18-11-16(22)12(10-17(18)29-2)9-15-19(26)24-21(28)25(20(15)27)14-6-4-13(23)5-7-14/h4-7,9-11H,3,8H2,1-2H3,(H,24,26,28)/b15-9-
InChIKeyVIWRMRPUKJMMHK-DHDCSXOGSA-N
XLogP4.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 54.57
H-Bond Donors ≤ 51
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'}

Analyze (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-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

5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5213290
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267366
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052228
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126176026
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124533430
1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1356457
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 98095853
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
(5E)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601665

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 124549411) is (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is CCCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VIWRMRPUKJMMHK-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H18BrClN2O5/c1-3-8-30-18-11-16(22)12(10-17(18)29-2)9-15-19(26)24-21(28)25(20(15)27)14-6-4-13(23)5-7-14/h4-7,9-11H,3,8H2,1-2H3,(H,24,26,28)/b15-9-.
What are the key properties of (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 493.74 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124549411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).