(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

C31H21Br2FN2O5 — CID 126050508

IUPAC(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C31H21Br2FN2O5/c32-26-15-21(16-27(33)28(26)41-18-20-7-4-8-22(34)13-20)14-25-29(37)35-31(39)36(30(25)38)23-9-11-24(12-10-23)40-17-19-5-2-1-3-6-19/h1-16H,17-18H2,(H,35,37,39)/b25-14+
InChIKeyGOKIAIJGRZROMD-AFUMVMLFSA-N
MW680.32 g/mol
LogP7.18
Rot. Bonds8

About (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126050508) has the molecular formula C31H21Br2FN2O5 and a molecular weight of 680.32 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126050508
Molecular FormulaC31H21Br2FN2O5
Molecular Weight680.32 g/mol
Exact Mass677.98
IUPAC Name(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C31H21Br2FN2O5/c32-26-15-21(16-27(33)28(26)41-18-20-7-4-8-22(34)13-20)14-25-29(37)35-31(39)36(30(25)38)23-9-11-24(12-10-23)40-17-19-5-2-1-3-6-19/h1-16H,17-18H2,(H,35,37,39)/b25-14+
InChIKeyGOKIAIJGRZROMD-AFUMVMLFSA-N
XLogP7.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.32
LogP ≤ 57.18
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'}

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Related Compounds

(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126049479
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126055598
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124601262
(5E)-1-(4-ethoxyphenyl)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2294889
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050
(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532463
(5E)-5-[[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046007
(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126051172
(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532472
2-[2,6-dibromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126270509
(5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532477
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056793

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126050508) is (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1.
What is the InChIKey of (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GOKIAIJGRZROMD-AFUMVMLFSA-N. The full InChI is InChI=1S/C31H21Br2FN2O5/c32-26-15-21(16-27(33)28(26)41-18-20-7-4-8-22(34)13-20)14-25-29(37)35-31(39)36(30(25)38)23-9-11-24(12-10-23)40-17-19-5-2-1-3-6-19/h1-16H,17-18H2,(H,35,37,39)/b25-14+.
What are the key properties of (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 680.32 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).