2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

C20H16ClIN2O6 — CID 126247576

IUPAC2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O
InChIInChI=1S/C20H16ClIN2O6/c1-2-29-16-9-11(7-14(22)18(16)30-10-17(25)26)8-15-19(27)24(20(28)23-15)13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H,23,28)(H,25,26)/b15-8+
InChIKeySHHHSRDDKYDZFZ-OVCLIPMQSA-N
MW542.71 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 126247576) has the molecular formula C20H16ClIN2O6 and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
PubChem CID126247576
Molecular FormulaC20H16ClIN2O6
Molecular Weight542.71 g/mol
Exact Mass541.97
IUPAC Name2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O
InChIInChI=1S/C20H16ClIN2O6/c1-2-29-16-9-11(7-14(22)18(16)30-10-17(25)26)8-15-19(27)24(20(28)23-15)13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H,23,28)(H,25,26)/b15-8+
InChIKeySHHHSRDDKYDZFZ-OVCLIPMQSA-N
XLogP3.90
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 53.90
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'}

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Related Compounds

(5E)-3-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126178741
2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126259679
2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 2883879
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027322
(5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126227805
2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126147428
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126173764
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126178535
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126074989
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027202
ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126180679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 126247576) is 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The InChIKey is SHHHSRDDKYDZFZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H16ClIN2O6/c1-2-29-16-9-11(7-14(22)18(16)30-10-17(25)26)8-15-19(27)24(20(28)23-15)13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H,23,28)(H,25,26)/b15-8+.
What are the key properties of 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 542.71 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126247576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).