[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate

C13H11IN2O5 — CID 2169359

IUPAC[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C13H11IN2O5/c1-6(17)21-11-8(14)3-7(5-10(11)20-2)4-9-12(18)16-13(19)15-9/h3-5H,1-2H3,(H2,15,16,18,19)/b9-4-
InChIKeyUWNKRXGWVMXTQU-WTKPLQERSA-N
MW402.14 g/mol
LogP1.41
Rot. Bonds3

About [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate

[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 2169359) has the molecular formula C13H11IN2O5 and a molecular weight of 402.14 g/mol. Its IUPAC name is [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
PubChem CID2169359
Molecular FormulaC13H11IN2O5
Molecular Weight402.14 g/mol
Exact Mass401.97
IUPAC Name[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C13H11IN2O5/c1-6(17)21-11-8(14)3-7(5-10(11)20-2)4-9-12(18)16-13(19)15-9/h3-5H,1-2H3,(H2,15,16,18,19)/b9-4-
InChIKeyUWNKRXGWVMXTQU-WTKPLQERSA-N
XLogP1.41
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 760516
[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 54271325
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126057174
(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2271864
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
(5Z)-5-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2271649
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 7028523
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 697105
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19617673
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3969795

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate (CID 2169359) is [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is UWNKRXGWVMXTQU-WTKPLQERSA-N. The full InChI is InChI=1S/C13H11IN2O5/c1-6(17)21-11-8(14)3-7(5-10(11)20-2)4-9-12(18)16-13(19)15-9/h3-5H,1-2H3,(H2,15,16,18,19)/b9-4-.
What are the key properties of [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 402.14 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 2169359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).