ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate

C21H19FN2O6 — CID 1016232

IUPACethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C21H19FN2O6/c1-3-29-19(25)12-30-17-9-4-13(11-18(17)28-2)10-16-20(26)23-24(21(16)27)15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,26)/b16-10-
InChIKeyQKUYTDUGADCVIP-YBEGLDIGSA-N
MW414.39 g/mol
LogP2.24
Rot. Bonds7

About ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 1016232) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID1016232
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C21H19FN2O6/c1-3-29-19(25)12-30-17-9-4-13(11-18(17)28-2)10-16-20(26)23-24(21(16)27)15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,26)/b16-10-
InChIKeyQKUYTDUGADCVIP-YBEGLDIGSA-N
XLogP2.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

(4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989521
AC1LW4FJ
CID 1718048
4-(3-Methoxy-4-prop-2-ynyloxy-benzylidene)-1-phenyl-pyrazolidine-3,5-dione
CID 1794642
Ethyl 2-cyano-3-(3-methoxy-4-(2-oxo-2-(phenylamino)ethoxy)phenyl)acrylate
CID 1105537
1-(4-Fluoro-phenyl)-4-(3-methoxy-4-prop-2-ynyloxy-benzylidene)-pyrazolidine-3,5-dione
CID 1794677
2-Methoxy-4-{[1-(3-methylphenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}phenyl 2-furoate
CID 2189210
(4Z)-4-(3-methoxybenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 12655547
(4Z)-1-(4-fluorophenyl)-4-(3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 24762029
(4E)-4-({2-[(2-Fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-1-phenylpyrazolidine-3,5-dione
CID 1298496
(4E)-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 839804
1-(4-Chlorophenyl)-4-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}-3,5-pyrazolidinedione
CID 1007294
methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 1007534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 1016232) is ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is QKUYTDUGADCVIP-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-3-29-19(25)12-30-17-9-4-13(11-18(17)28-2)10-16-20(26)23-24(21(16)27)15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,26)/b16-10-.
What are the key properties of ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 414.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 1016232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).