methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

C21H18FN3O6 — CID 126215807

IUPACmethyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C21H18FN3O6/c1-30-19(27)12-31-17-9-5-2-6-13(17)10-16-20(28)25(21(29)24-16)11-18(26)23-15-8-4-3-7-14(15)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,29)/b16-10+
InChIKeyCSXPAWHOGNRLJT-MHWRWJLKSA-N
MW427.39 g/mol
LogP1.91
Rot. Bonds7

About methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126215807) has the molecular formula C21H18FN3O6 and a molecular weight of 427.39 g/mol. Its IUPAC name is methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
PubChem CID126215807
Molecular FormulaC21H18FN3O6
Molecular Weight427.39 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C21H18FN3O6/c1-30-19(27)12-31-17-9-5-2-6-13(17)10-16-20(28)25(21(29)24-16)11-18(26)23-15-8-4-3-7-14(15)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,29)/b16-10+
InChIKeyCSXPAWHOGNRLJT-MHWRWJLKSA-N
XLogP1.91
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-2-[(4E)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126206852
4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 24789806
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4654642
2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 126209803
2-[(4E)-4-[(4-ethoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126208081
N-(2-methoxyphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 17354273
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126238328
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126247445
N-(4-fluorophenyl)-2-[(4Z)-4-[(2-fluorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632699
2-[(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126217558
2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126217882
methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126251820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126215807) is methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O.
What is the InChIKey of methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is CSXPAWHOGNRLJT-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H18FN3O6/c1-30-19(27)12-31-17-9-5-2-6-13(17)10-16-20(28)25(21(29)24-16)11-18(26)23-15-8-4-3-7-14(15)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,29)/b16-10+.
What are the key properties of methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 427.39 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126215807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).