2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C22H21ClFN3O5 — CID 126181752

IUPAC2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O5/c1-3-27-21(29)17(26-22(27)30)10-13-9-16(23)20(18(11-13)31-4-2)32-12-19(28)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,28)(H,26,30)/b17-10+
InChIKeyZMSGPSKGGASWBR-LICLKQGHSA-N
MW461.88 g/mol
LogP3.81
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126181752) has the molecular formula C22H21ClFN3O5 and a molecular weight of 461.88 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126181752
Molecular FormulaC22H21ClFN3O5
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O5/c1-3-27-21(29)17(26-22(27)30)10-13-9-16(23)20(18(11-13)31-4-2)32-12-19(28)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,28)(H,26,30)/b17-10+
InChIKeyZMSGPSKGGASWBR-LICLKQGHSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126234834
2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126101471
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126218354
2-[(4E)-4-[[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126021985
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251789
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-[2-(3-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404000
2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126102425
2-[2-bromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126249226
2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126245228
2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126078347

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126181752) is 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZMSGPSKGGASWBR-LICLKQGHSA-N. The full InChI is InChI=1S/C22H21ClFN3O5/c1-3-27-21(29)17(26-22(27)30)10-13-9-16(23)20(18(11-13)31-4-2)32-12-19(28)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,28)(H,26,30)/b17-10+.
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 461.88 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126181752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).