methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

C16H17IN2O6 — CID 126237843

IUPACmethyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O
InChIInChI=1S/C16H17IN2O6/c1-4-19-15(21)11(18-16(19)22)6-9-5-10(17)14(12(7-9)23-2)25-8-13(20)24-3/h5-7H,4,8H2,1-3H3,(H,18,22)/b11-6+
InChIKeyDTQWODIAXPITSJ-IZZDOVSWSA-N
MW460.22 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126237843) has the molecular formula C16H17IN2O6 and a molecular weight of 460.22 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID126237843
Molecular FormulaC16H17IN2O6
Molecular Weight460.22 g/mol
Exact Mass460.01
IUPAC Namemethyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O
InChIInChI=1S/C16H17IN2O6/c1-4-19-15(21)11(18-16(19)22)6-9-5-10(17)14(12(7-9)23-2)25-8-13(20)24-3/h5-7H,4,8H2,1-3H3,(H,18,22)/b11-6+
InChIKeyDTQWODIAXPITSJ-IZZDOVSWSA-N
XLogP1.76
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126248591
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126077167
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
ethyl 2-[2-chloro-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126248103
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585
methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
(5E)-3-ethyl-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126173351
methyl 2-[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126255495
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126237843) is methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O.
What is the InChIKey of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is DTQWODIAXPITSJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H17IN2O6/c1-4-19-15(21)11(18-16(19)22)6-9-5-10(17)14(12(7-9)23-2)25-8-13(20)24-3/h5-7H,4,8H2,1-3H3,(H,18,22)/b11-6+.
What are the key properties of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 460.22 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).