1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C21H19N3O7 — CID 2285821

IUPAC1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)C(=O)N(C)C1=O
InChIInChI=1S/C21H19N3O7/c1-22-19(25)18(20(26)23(2)21(22)27)13-14-4-3-5-17(12-14)31-11-10-30-16-8-6-15(7-9-16)24(28)29/h3-9,12-13H,10-11H2,1-2H3
InChIKeyQJEJLYNTRKALBT-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.49
Rot. Bonds7

About 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2285821) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2285821
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)C(=O)N(C)C1=O
InChIInChI=1S/C21H19N3O7/c1-22-19(25)18(20(26)23(2)21(22)27)13-14-4-3-5-17(12-14)31-11-10-30-16-8-6-15(7-9-16)24(28)29/h3-9,12-13H,10-11H2,1-2H3
InChIKeyQJEJLYNTRKALBT-UHFFFAOYSA-N
XLogP2.49
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4031810
(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51664187
5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4284559
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21229321
1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 27112367
1-(4-chlorophenyl)-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3964386
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2277579
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1349089
(5E)-3-methyl-5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271061
N-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 3720549
5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71958288
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 126394548

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2285821) is 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QJEJLYNTRKALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-22-19(25)18(20(26)23(2)21(22)27)13-14-4-3-5-17(12-14)31-11-10-30-16-8-6-15(7-9-16)24(28)29/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 425.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2285821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).