methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

C20H18N2O6 — CID 1007534

IUPACmethyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C20H18N2O6/c1-26-16-9-4-12(11-17(16)27-2)10-15-18(23)21-22(19(15)24)14-7-5-13(6-8-14)20(25)28-3/h4-11H,1-3H3,(H,21,23)/b15-10-
InChIKeyZEIGMPJYHXFANB-GDNBJRDFSA-N
MW382.37 g/mol
LogP1.95
Rot. Bonds5

About methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate (PubChem CID 1007534) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
PubChem CID1007534
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C20H18N2O6/c1-26-16-9-4-12(11-17(16)27-2)10-15-18(23)21-22(19(15)24)14-7-5-13(6-8-14)20(25)28-3/h4-11H,1-3H3,(H,21,23)/b15-10-
InChIKeyZEIGMPJYHXFANB-GDNBJRDFSA-N
XLogP1.95
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate (CID 1007534) is methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate is COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
The InChIKey is ZEIGMPJYHXFANB-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-16-9-4-12(11-17(16)27-2)10-15-18(23)21-22(19(15)24)14-7-5-13(6-8-14)20(25)28-3/h4-11H,1-3H3,(H,21,23)/b15-10-.
What are the key properties of methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate?
methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate has a molecular weight of 382.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate is sourced from PubChem (CID 1007534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).