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

C24H16ClIN2O5 — CID 126236856

IUPAC4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2I)cc1
InChIInChI=1S/C24H16ClIN2O5/c25-17-6-8-18(9-7-17)28-22(29)20(27-24(28)32)12-15-3-10-21(19(26)11-15)33-13-14-1-4-16(5-2-14)23(30)31/h1-12H,13H2,(H,27,32)(H,30,31)/b20-12+
InChIKeyFDWKLSKFBINTGF-UDWIEESQSA-N
MW574.76 g/mol
LogP5.32
Rot. Bonds6

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

4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 126236856) has the molecular formula C24H16ClIN2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID126236856
Molecular FormulaC24H16ClIN2O5
Molecular Weight574.76 g/mol
Exact Mass573.98
IUPAC Name4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2I)cc1
InChIInChI=1S/C24H16ClIN2O5/c25-17-6-8-18(9-7-17)28-22(29)20(27-24(28)32)12-15-3-10-21(19(26)11-15)33-13-14-1-4-16(5-2-14)23(30)31/h1-12H,13H2,(H,27,32)(H,30,31)/b20-12+
InChIKeyFDWKLSKFBINTGF-UDWIEESQSA-N
XLogP5.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126178535
methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126180284
4-[[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid
CID 900674
(5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126252026
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532499
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 988624
(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126082357
(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126196293
4-[[4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126208756

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (CID 126236856) is 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2I)cc1.
What is the InChIKey of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is FDWKLSKFBINTGF-UDWIEESQSA-N. The full InChI is InChI=1S/C24H16ClIN2O5/c25-17-6-8-18(9-7-17)28-22(29)20(27-24(28)32)12-15-3-10-21(19(26)11-15)33-13-14-1-4-16(5-2-14)23(30)31/h1-12H,13H2,(H,27,32)(H,30,31)/b20-12+.
What are the key properties of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 574.76 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126236856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).