4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

C25H18ClIN2O6 — CID 126178535

IUPAC4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H18ClIN2O6/c1-34-21-12-15(10-19(27)22(21)35-13-14-2-4-16(5-3-14)24(31)32)11-20-23(30)29(25(33)28-20)18-8-6-17(26)7-9-18/h2-12H,13H2,1H3,(H,28,33)(H,31,32)/b20-11+
InChIKeyFLGXUNPZBGBKII-RGVLZGJSSA-N
MW604.78 g/mol
LogP5.33
Rot. Bonds7

About 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126178535) has the molecular formula C25H18ClIN2O6 and a molecular weight of 604.78 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126178535
Molecular FormulaC25H18ClIN2O6
Molecular Weight604.78 g/mol
Exact Mass603.99
IUPAC Name4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H18ClIN2O6/c1-34-21-12-15(10-19(27)22(21)35-13-14-2-4-16(5-3-14)24(31)32)11-20-23(30)29(25(33)28-20)18-8-6-17(26)7-9-18/h2-12H,13H2,1H3,(H,28,33)(H,31,32)/b20-11+
InChIKeyFLGXUNPZBGBKII-RGVLZGJSSA-N
XLogP5.33
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 55.33
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'}

Analyze 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-(4-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126172323
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126236856
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
(5E)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126241075
4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126076960
4-[[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126075091
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126173764
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126178845
4-[[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081390
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126179428
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126178535) is 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is FLGXUNPZBGBKII-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H18ClIN2O6/c1-34-21-12-15(10-19(27)22(21)35-13-14-2-4-16(5-3-14)24(31)32)11-20-23(30)29(25(33)28-20)18-8-6-17(26)7-9-18/h2-12H,13H2,1H3,(H,28,33)(H,31,32)/b20-11+.
What are the key properties of 4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 604.78 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126178535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).