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

C28H24IN3O6 — CID 126245172

IUPAC4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIInChI=1S/C28H24IN3O6/c1-2-19-5-3-4-6-22(19)30-25(33)15-32-26(34)23(31-28(32)37)14-18-9-12-24(21(29)13-18)38-16-17-7-10-20(11-8-17)27(35)36/h3-14H,2,15-16H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b23-14+
InChIKeyYBRMSCLGSJOJIT-OEAKJJBVSA-N
MW625.42 g/mol
LogP4.66
Rot. Bonds9

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

4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 126245172) has the molecular formula C28H24IN3O6 and a molecular weight of 625.42 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID126245172
Molecular FormulaC28H24IN3O6
Molecular Weight625.42 g/mol
Exact Mass625.07
IUPAC Name4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIInChI=1S/C28H24IN3O6/c1-2-19-5-3-4-6-22(19)30-25(33)15-32-26(34)23(31-28(32)37)14-18-9-12-24(21(29)13-18)38-16-17-7-10-20(11-8-17)27(35)36/h3-14H,2,15-16H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b23-14+
InChIKeyYBRMSCLGSJOJIT-OEAKJJBVSA-N
XLogP4.66
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.42
LogP ≤ 54.66
H-Bond Donors ≤ 53
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-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126208756
N-(2-ethylphenyl)-2-[(4E)-4-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126243475
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236197
4-[[2-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126246547
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126247445
4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126252287
ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126249734
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126236347
N-(2-ethylphenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126244386
4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126219951
2-[(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126235521
2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126241893

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid (CID 126245172) is 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O.
What is the InChIKey of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is YBRMSCLGSJOJIT-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H24IN3O6/c1-2-19-5-3-4-6-22(19)30-25(33)15-32-26(34)23(31-28(32)37)14-18-9-12-24(21(29)13-18)38-16-17-7-10-20(11-8-17)27(35)36/h3-14H,2,15-16H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b23-14+.
What are the key properties of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 625.42 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126245172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).