ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

C22H20N2O7 — CID 134612750

IUPACethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H20N2O7/c1-4-30-22(28)15-6-8-16(9-7-15)24-21(27)17(20(26)23-24)11-14-5-10-18(31-13(2)25)19(12-14)29-3/h5-12H,4H2,1-3H3,(H,23,26)/b17-11-
InChIKeyWNUPKCBSRQHGQB-BOPFTXTBSA-N
MW424.41 g/mol
LogP2.26
Rot. Bonds6

About ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate (PubChem CID 134612750) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
PubChem CID134612750
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Nameethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H20N2O7/c1-4-30-22(28)15-6-8-16(9-7-15)24-21(27)17(20(26)23-24)11-14-5-10-18(31-13(2)25)19(12-14)29-3/h5-12H,4H2,1-3H3,(H,23,26)/b17-11-
InChIKeyWNUPKCBSRQHGQB-BOPFTXTBSA-N
XLogP2.26
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate with MolForge

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Related Compounds

[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 21231158
[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 1105591
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 5197652
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate (CID 134612750) is ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
The InChIKey is WNUPKCBSRQHGQB-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-4-30-22(28)15-6-8-16(9-7-15)24-21(27)17(20(26)23-24)11-14-5-10-18(31-13(2)25)19(12-14)29-3/h5-12H,4H2,1-3H3,(H,23,26)/b17-11-.
What are the key properties of ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate has a molecular weight of 424.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate is sourced from PubChem (CID 134612750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).