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

C20H17N3O7 — CID 5237569

IUPAC1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H17N3O7/c1-3-30-14-7-5-13(6-8-14)22-19(25)15(18(24)21-20(22)26)10-12-4-9-17(29-2)16(11-12)23(27)28/h4-11H,3H2,1-2H3,(H,21,24,26)
InChIKeyYWDDNDQPRKGCBD-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.67
Rot. Bonds6

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

1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5237569) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5237569
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H17N3O7/c1-3-30-14-7-5-13(6-8-14)22-19(25)15(18(24)21-20(22)26)10-12-4-9-17(29-2)16(11-12)23(27)28/h4-11H,3H2,1-2H3,(H,21,24,26)
InChIKeyYWDDNDQPRKGCBD-UHFFFAOYSA-N
XLogP2.67
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.67
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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Related Compounds

(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1361226
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2261569
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126097154
1-(4-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1375932
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 98082835
(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126222696
1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1356457
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
(5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126095194
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2914960

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5237569) is 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YWDDNDQPRKGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-3-30-14-7-5-13(6-8-14)22-19(25)15(18(24)21-20(22)26)10-12-4-9-17(29-2)16(11-12)23(27)28/h4-11H,3H2,1-2H3,(H,21,24,26).
What are the key properties of 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 411.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5237569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).