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

C19H15N3O7 — CID 1309874

IUPAC5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O7/c1-28-15-4-2-3-12(9-14-17(23)20-19(25)21-18(14)24)16(15)29-10-11-5-7-13(8-6-11)22(26)27/h2-9H,10H2,1H3,(H2,20,21,23,24,25)
InChIKeyUZOLJCBMZNLASF-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.93
Rot. Bonds6

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

5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1309874) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1309874
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O7/c1-28-15-4-2-3-12(9-14-17(23)20-19(25)21-18(14)24)16(15)29-10-11-5-7-13(8-6-11)22(26)27/h2-9H,10H2,1H3,(H2,20,21,23,24,25)
InChIKeyUZOLJCBMZNLASF-UHFFFAOYSA-N
XLogP1.93
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
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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Related Compounds

(3Z)-3-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1224641
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1355771
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2299862
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783
4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126082904
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(5Z)-5-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2271649
(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641118
(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126055186

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1309874) is 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UZOLJCBMZNLASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-28-15-4-2-3-12(9-14-17(23)20-19(25)21-18(14)24)16(15)29-10-11-5-7-13(8-6-11)22(26)27/h2-9H,10H2,1H3,(H2,20,21,23,24,25).
What are the key properties of 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 397.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1309874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).