methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate

C19H14ClIN2O5 — CID 126180284

IUPACmethyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I
InChIInChI=1S/C19H14ClIN2O5/c1-27-17(24)10-28-16-7-2-11(8-14(16)21)9-15-18(25)23(19(26)22-15)13-5-3-12(20)4-6-13/h2-9H,10H2,1H3,(H,22,26)/b15-9+
InChIKeyPKVUZHMTRNLGOK-OQLLNIDSSA-N
MW512.69 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate

methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 126180284) has the molecular formula C19H14ClIN2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
PubChem CID126180284
Molecular FormulaC19H14ClIN2O5
Molecular Weight512.69 g/mol
Exact Mass511.96
IUPAC Namemethyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I
InChIInChI=1S/C19H14ClIN2O5/c1-27-17(24)10-28-16-7-2-11(8-14(16)21)9-15-18(25)23(19(26)22-15)13-5-3-12(20)4-6-13/h2-9H,10H2,1H3,(H,22,26)/b15-9+
InChIKeyPKVUZHMTRNLGOK-OQLLNIDSSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126236856
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341
(5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126252026
methyl 2-[5-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126181228
methyl 2-[4-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2937503
methyl 2-[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 22779333
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126173764
(5E)-3-(3-chlorophenyl)-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126115502
2-[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126173692
ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126180679
methyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126224379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate (CID 126180284) is methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate is COC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I.
What is the InChIKey of methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The InChIKey is PKVUZHMTRNLGOK-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H14ClIN2O5/c1-27-17(24)10-28-16-7-2-11(8-14(16)21)9-15-18(25)23(19(26)22-15)13-5-3-12(20)4-6-13/h2-9H,10H2,1H3,(H,22,26)/b15-9+.
What are the key properties of methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 512.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126180284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).