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

C22H22N2O7 — CID 1356457

IUPAC1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)cc1
InChIInChI=1S/C22H22N2O7/c1-5-31-15-8-6-14(7-9-15)24-21(26)16(20(25)23-22(24)27)10-13-11-18(29-3)19(30-4)12-17(13)28-2/h6-12H,5H2,1-4H3,(H,23,25,27)
InChIKeyZOFBXDYVKLJDNS-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.78
Rot. Bonds7

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

1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1356457) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1356457
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)cc1
InChIInChI=1S/C22H22N2O7/c1-5-31-15-8-6-14(7-9-15)24-21(26)16(20(25)23-22(24)27)10-13-11-18(29-3)19(30-4)12-17(13)28-2/h6-12H,5H2,1-4H3,(H,23,25,27)
InChIKeyZOFBXDYVKLJDNS-UHFFFAOYSA-N
XLogP2.78
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.78
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'}

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Related Compounds

(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
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
(5Z)-1-(4-ethoxyphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865848
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 21374294
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2288282
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6615675
1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5237569
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 98082835

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1356457) is 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZOFBXDYVKLJDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-5-31-15-8-6-14(7-9-15)24-21(26)16(20(25)23-22(24)27)10-13-11-18(29-3)19(30-4)12-17(13)28-2/h6-12H,5H2,1-4H3,(H,23,25,27).
What are the key properties of 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 426.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1356457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).