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

C25H21N3O8 — CID 3355504

IUPAC5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N3O8/c1-2-34-22-13-17(7-10-21(22)36-15-16-5-8-18(9-6-16)28(32)33)12-20-23(29)26-25(31)27(24(20)30)14-19-4-3-11-35-19/h3-13H,2,14-15H2,1H3,(H,26,29,31)
InChIKeyWCAHBPPZPMBEGK-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.83
Rot. Bonds9

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

5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3355504) has the molecular formula C25H21N3O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID3355504
Molecular FormulaC25H21N3O8
Molecular Weight491.46 g/mol
Exact Mass491.13
IUPAC Name5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N3O8/c1-2-34-22-13-17(7-10-21(22)36-15-16-5-8-18(9-6-16)28(32)33)12-20-23(29)26-25(31)27(24(20)30)14-19-4-3-11-35-19/h3-13H,2,14-15H2,1H3,(H,26,29,31)
InChIKeyWCAHBPPZPMBEGK-UHFFFAOYSA-N
XLogP3.83
TPSA141.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126195310
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126199071
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379106
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379038
(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126194220
5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3902333
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378587
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378891
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126201504

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 3355504) is 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is WCAHBPPZPMBEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8/c1-2-34-22-13-17(7-10-21(22)36-15-16-5-8-18(9-6-16)28(32)33)12-20-23(29)26-25(31)27(24(20)30)14-19-4-3-11-35-19/h3-13H,2,14-15H2,1H3,(H,26,29,31).
What are the key properties of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 491.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3355504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).