5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C16H17IN2O5 — CID 1347721

IUPAC5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(I)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC
InChIInChI=1S/C16H17IN2O5/c1-5-24-13-11(17)7-9(8-12(13)23-4)6-10-14(20)18(2)16(22)19(3)15(10)21/h6-8H,5H2,1-4H3
InChIKeyWTKDEEJNVPLNBU-UHFFFAOYSA-N
MW444.23 g/mol
LogP2.13
Rot. Bonds4

About 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1347721) has the molecular formula C16H17IN2O5 and a molecular weight of 444.23 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1347721
Molecular FormulaC16H17IN2O5
Molecular Weight444.23 g/mol
Exact Mass444.02
IUPAC Name5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(I)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC
InChIInChI=1S/C16H17IN2O5/c1-5-24-13-11(17)7-9(8-12(13)23-4)6-10-14(20)18(2)16(22)19(3)15(10)21/h6-8H,5H2,1-4H3
InChIKeyWTKDEEJNVPLNBU-UHFFFAOYSA-N
XLogP2.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4016243
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599374
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350065
5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533099
methyl 2-[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1309100
5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915160
5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533199
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2226022
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533201
5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533235
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1347721) is 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCOc1c(I)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC.
What is the InChIKey of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WTKDEEJNVPLNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O5/c1-5-24-13-11(17)7-9(8-12(13)23-4)6-10-14(20)18(2)16(22)19(3)15(10)21/h6-8H,5H2,1-4H3.
What are the key properties of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 444.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1347721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).