(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C21H14Br2N2O5 — CID 124533430

IUPAC(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C21H14Br2N2O5/c1-3-8-30-18-11-16(23)12(10-17(18)29-2)9-15-19(26)24-21(28)25(20(15)27)14-6-4-13(22)5-7-14/h1,4-7,9-11H,8H2,2H3,(H,24,26,28)/b15-9+
InChIKeyRPFZYKHVOXCPJY-OQLLNIDSSA-N
MW534.16 g/mol
LogP3.90
Rot. Bonds5

About (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124533430) has the molecular formula C21H14Br2N2O5 and a molecular weight of 534.16 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124533430
Molecular FormulaC21H14Br2N2O5
Molecular Weight534.16 g/mol
Exact Mass531.93
IUPAC Name(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C21H14Br2N2O5/c1-3-8-30-18-11-16(23)12(10-17(18)29-2)9-15-19(26)24-21(28)25(20(15)27)14-6-4-13(22)5-7-14/h1,4-7,9-11H,8H2,2H3,(H,24,26,28)/b15-9+
InChIKeyRPFZYKHVOXCPJY-OQLLNIDSSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.16
LogP ≤ 53.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 98095853
(5E)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601665
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
1-(4-bromophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893669
5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5213290
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 121238131
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126056007
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5347588
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 124533430) is (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RPFZYKHVOXCPJY-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H14Br2N2O5/c1-3-8-30-18-11-16(23)12(10-17(18)29-2)9-15-19(26)24-21(28)25(20(15)27)14-6-4-13(22)5-7-14/h1,4-7,9-11H,8H2,2H3,(H,24,26,28)/b15-9+.
What are the key properties of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 534.16 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).