2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid

C17H17IN2O6 — CID 126147428

IUPAC2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESC=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O
InChIInChI=1S/C17H17IN2O6/c1-3-5-20-16(23)12(19-17(20)24)7-10-6-11(18)15(26-9-14(21)22)13(8-10)25-4-2/h3,6-8H,1,4-5,9H2,2H3,(H,19,24)(H,21,22)/b12-7+
InChIKeyHANMHVZJMFDKKE-KPKJPENVSA-N
MW472.24 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 126147428) has the molecular formula C17H17IN2O6 and a molecular weight of 472.24 g/mol. Its IUPAC name is 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
PubChem CID126147428
Molecular FormulaC17H17IN2O6
Molecular Weight472.24 g/mol
Exact Mass472.01
IUPAC Name2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESC=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O
InChIInChI=1S/C17H17IN2O6/c1-3-5-20-16(23)12(19-17(20)24)7-10-6-11(18)15(26-9-14(21)22)13(8-10)25-4-2/h3,6-8H,1,4-5,9H2,2H3,(H,19,24)(H,21,22)/b12-7+
InChIKeyHANMHVZJMFDKKE-KPKJPENVSA-N
XLogP2.23
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 52.23
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic 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

2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126143627
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126248591
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585
(5Z)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132727
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 126021120
ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126078482
ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126130724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 126147428) is 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid is C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O.
What is the InChIKey of 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The InChIKey is HANMHVZJMFDKKE-KPKJPENVSA-N. The full InChI is InChI=1S/C17H17IN2O6/c1-3-5-20-16(23)12(19-17(20)24)7-10-6-11(18)15(26-9-14(21)22)13(8-10)25-4-2/h3,6-8H,1,4-5,9H2,2H3,(H,19,24)(H,21,22)/b12-7+.
What are the key properties of 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 472.24 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126147428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).