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

C23H22Cl2N2O6 — CID 126199170

IUPAC(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3O)C2=O)cc1OCC
InChIInChI=1S/C23H22Cl2N2O6/c1-3-7-33-18-6-5-13(8-19(18)32-4-2)12-27-22(30)16(21(29)26-23(27)31)10-14-9-15(24)11-17(25)20(14)28/h5-6,8-11,28H,3-4,7,12H2,1-2H3,(H,26,29,31)/b16-10+
InChIKeyGKBIXACDZBYUMO-MHWRWJLKSA-N
MW493.34 g/mol
LogP4.55
Rot. Bonds8

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

(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126199170) has the molecular formula C23H22Cl2N2O6 and a molecular weight of 493.34 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID126199170
Molecular FormulaC23H22Cl2N2O6
Molecular Weight493.34 g/mol
Exact Mass492.09
IUPAC Name(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3O)C2=O)cc1OCC
InChIInChI=1S/C23H22Cl2N2O6/c1-3-7-33-18-6-5-13(8-19(18)32-4-2)12-27-22(30)16(21(29)26-23(27)31)10-14-9-15(24)11-17(25)20(14)28/h5-6,8-11,28H,3-4,7,12H2,1-2H3,(H,26,29,31)/b16-10+
InChIKeyGKBIXACDZBYUMO-MHWRWJLKSA-N
XLogP4.55
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126196151
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126196502
4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126199989
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126194897
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126139659
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126196495
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126150332
5-[(3,4-diethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 4604591
(5E)-5-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126137339
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126197259
(5E)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126145663
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126202596

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126199170) is (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3O)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is GKBIXACDZBYUMO-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H22Cl2N2O6/c1-3-7-33-18-6-5-13(8-19(18)32-4-2)12-27-22(30)16(21(29)26-23(27)31)10-14-9-15(24)11-17(25)20(14)28/h5-6,8-11,28H,3-4,7,12H2,1-2H3,(H,26,29,31)/b16-10+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 493.34 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126199170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).