(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione

C22H20Cl2N2O5 — CID 126209826

IUPAC(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1OCC
InChIInChI=1S/C22H20Cl2N2O5/c1-3-9-31-18-8-7-15(12-19(18)30-4-2)26-21(28)16(20(27)25-22(26)29)10-13-5-6-14(23)11-17(13)24/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,27,29)/b16-10+
InChIKeyZDEUTVXEWHQSJE-MHWRWJLKSA-N
MW463.32 g/mol
LogP4.85
Rot. Bonds7

About (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126209826) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126209826
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1OCC
InChIInChI=1S/C22H20Cl2N2O5/c1-3-9-31-18-8-7-15(12-19(18)30-4-2)26-21(28)16(20(27)25-22(26)29)10-13-5-6-14(23)11-17(13)24/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,27,29)/b16-10+
InChIKeyZDEUTVXEWHQSJE-MHWRWJLKSA-N
XLogP4.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[(2,4-dichlorophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2288282
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
2-[2-chloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126228354
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126208042
2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126228277
2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126232444
(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 124550588
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126209826) is (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZDEUTVXEWHQSJE-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-3-9-31-18-8-7-15(12-19(18)30-4-2)26-21(28)16(20(27)25-22(26)29)10-13-5-6-14(23)11-17(13)24/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,27,29)/b16-10+.
What are the key properties of (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 463.32 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126209826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).