(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C27H22BrN3O7 — CID 21377886

IUPAC(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22BrN3O7/c1-3-37-23-13-18(21(28)14-24(23)38-15-17-8-10-19(11-9-17)31(35)36)12-20-25(32)29-27(34)30(26(20)33)22-7-5-4-6-16(22)2/h4-14H,3,15H2,1-2H3,(H,29,32,34)/b20-12+
InChIKeyGQXIOKDGFMCEBI-UDWIEESQSA-N
MW580.39 g/mol
LogP5.31
Rot. Bonds8

About (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377886) has the molecular formula C27H22BrN3O7 and a molecular weight of 580.39 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377886
Molecular FormulaC27H22BrN3O7
Molecular Weight580.39 g/mol
Exact Mass579.06
IUPAC Name(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22BrN3O7/c1-3-37-23-13-18(21(28)14-24(23)38-15-17-8-10-19(11-9-17)31(35)36)12-20-25(32)29-27(34)30(26(20)33)22-7-5-4-6-16(22)2/h4-14H,3,15H2,1-2H3,(H,29,32,34)/b20-12+
InChIKeyGQXIOKDGFMCEBI-UDWIEESQSA-N
XLogP5.31
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377886) is (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GQXIOKDGFMCEBI-UDWIEESQSA-N. The full InChI is InChI=1S/C27H22BrN3O7/c1-3-37-23-13-18(21(28)14-24(23)38-15-17-8-10-19(11-9-17)31(35)36)12-20-25(32)29-27(34)30(26(20)33)22-7-5-4-6-16(22)2/h4-14H,3,15H2,1-2H3,(H,29,32,34)/b20-12+.
What are the key properties of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 580.39 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).