4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

C26H20ClIN2O6 — CID 126123251

IUPAC4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20ClIN2O6/c1-2-35-22-12-16(10-20(28)23(22)36-14-15-6-8-17(9-7-15)25(32)33)11-21-24(31)30(26(34)29-21)19-5-3-4-18(27)13-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-11+
InChIKeyMPYJWKUHKMWFPL-SRZZPIQSSA-N
MW618.81 g/mol
LogP5.72
Rot. Bonds8

About 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (PubChem CID 126123251) has the molecular formula C26H20ClIN2O6 and a molecular weight of 618.81 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
PubChem CID126123251
Molecular FormulaC26H20ClIN2O6
Molecular Weight618.81 g/mol
Exact Mass618.01
IUPAC Name4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20ClIN2O6/c1-2-35-22-12-16(10-20(28)23(22)36-14-15-6-8-17(9-7-15)25(32)33)11-21-24(31)30(26(34)29-21)19-5-3-4-18(27)13-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-11+
InChIKeyMPYJWKUHKMWFPL-SRZZPIQSSA-N
XLogP5.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 55.72
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-(3-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126100114
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126071686
4-[[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126075091
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126178535
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126112078
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112
3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126074836
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126103566
(5E)-3-(3-chlorophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]imidazolidine-2,4-dione
CID 126108509
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126076312
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126074989

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (CID 126123251) is 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
The InChIKey is MPYJWKUHKMWFPL-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H20ClIN2O6/c1-2-35-22-12-16(10-20(28)23(22)36-14-15-6-8-17(9-7-15)25(32)33)11-21-24(31)30(26(34)29-21)19-5-3-4-18(27)13-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-11+.
What are the key properties of 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid has a molecular weight of 618.81 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126123251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).