2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C16H17IN2O6 — CID 126248591

IUPAC2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O
InChIInChI=1S/C16H17IN2O6/c1-3-4-19-15(22)11(18-16(19)23)6-9-5-10(17)14(12(7-9)24-2)25-8-13(20)21/h5-7H,3-4,8H2,1-2H3,(H,18,23)(H,20,21)/b11-6+
InChIKeyURQPSVMXWKPFOG-IZZDOVSWSA-N
MW460.22 g/mol
LogP2.07
Rot. Bonds7

About 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126248591) has the molecular formula C16H17IN2O6 and a molecular weight of 460.22 g/mol. Its IUPAC name is 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID126248591
Molecular FormulaC16H17IN2O6
Molecular Weight460.22 g/mol
Exact Mass460.01
IUPAC Name2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O
InChIInChI=1S/C16H17IN2O6/c1-3-4-19-15(22)11(18-16(19)23)6-9-5-10(17)14(12(7-9)24-2)25-8-13(20)21/h5-7H,3-4,8H2,1-2H3,(H,18,23)(H,20,21)/b11-6+
InChIKeyURQPSVMXWKPFOG-IZZDOVSWSA-N
XLogP2.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.22
LogP ≤ 52.07
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

methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126237843
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126252175
(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126239095
2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126147428
2-[2,6-dichloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126246549
methyl 2-[(4E)-4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6140486
methyl 2-[4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4526310
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
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126077167
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126252247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126248591) is 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid is CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O.
What is the InChIKey of 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is URQPSVMXWKPFOG-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H17IN2O6/c1-3-4-19-15(22)11(18-16(19)23)6-9-5-10(17)14(12(7-9)24-2)25-8-13(20)21/h5-7H,3-4,8H2,1-2H3,(H,18,23)(H,20,21)/b11-6+.
What are the key properties of 2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 460.22 g/mol, XLogP of 2.07, 7 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-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126248591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).