(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C16H12I2N2O3 — CID 126132113

IUPAC(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I
InChIInChI=1S/C16H12I2N2O3/c1-3-5-20-15(21)13(19-16(20)22)9-10-7-11(17)14(12(18)8-10)23-6-4-2/h2-3,7-9H,1,5-6H2,(H,19,22)/b13-9+
InChIKeyACQZDCGUBNYYLM-UKTHLTGXSA-N
MW534.09 g/mol
LogP2.99
Rot. Bonds5

About (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126132113) has the molecular formula C16H12I2N2O3 and a molecular weight of 534.09 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID126132113
Molecular FormulaC16H12I2N2O3
Molecular Weight534.09 g/mol
Exact Mass533.89
IUPAC Name(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I
InChIInChI=1S/C16H12I2N2O3/c1-3-5-20-15(21)13(19-16(20)22)9-10-7-11(17)14(12(18)8-10)23-6-4-2/h2-3,7-9H,1,5-6H2,(H,19,22)/b13-9+
InChIKeyACQZDCGUBNYYLM-UKTHLTGXSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.09
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132915
(5Z)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132727
2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126147428
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126013980
(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126137128
2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126260380
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126140970
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126152278
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126252175
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126239201

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126132113) is (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I.
What is the InChIKey of (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is ACQZDCGUBNYYLM-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12I2N2O3/c1-3-5-20-15(21)13(19-16(20)22)9-10-7-11(17)14(12(18)8-10)23-6-4-2/h2-3,7-9H,1,5-6H2,(H,19,22)/b13-9+.
What are the key properties of (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 534.09 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126132113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).