5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C20H17IN2O5 — CID 6841586

IUPAC5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O
InChIInChI=1S/C20H17IN2O5/c1-3-28-16-10-12(9-15(21)17(16)24)8-14-18(25)22-20(27)23(19(14)26)13-6-4-11(2)5-7-13/h4-10,24H,3H2,1-2H3,(H,22,25,27)
InChIKeySWRBTWPBBKKVFR-UHFFFAOYSA-N
MW492.27 g/mol
LogP3.37
Rot. Bonds4

About 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6841586) has the molecular formula C20H17IN2O5 and a molecular weight of 492.27 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6841586
Molecular FormulaC20H17IN2O5
Molecular Weight492.27 g/mol
Exact Mass492.02
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O
InChIInChI=1S/C20H17IN2O5/c1-3-28-16-10-12(9-15(21)17(16)24)8-14-18(25)22-20(27)23(19(14)26)13-6-4-11(2)5-7-13/h4-10,24H,3H2,1-2H3,(H,22,25,27)
InChIKeySWRBTWPBBKKVFR-UHFFFAOYSA-N
XLogP3.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6757844
ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5347485
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6794654
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532606
(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248972
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5350564
(4Z)-1-(4-chlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1219050
1-(4-bromophenyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4238985
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2267404
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6842601

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 6841586) is 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SWRBTWPBBKKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2O5/c1-3-28-16-10-12(9-15(21)17(16)24)8-14-18(25)22-20(27)23(19(14)26)13-6-4-11(2)5-7-13/h4-10,24H,3H2,1-2H3,(H,22,25,27).
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 492.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6841586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).