[2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate

C23H18N2O6 — CID 2189210

IUPAC[2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H18N2O6/c1-14-5-3-6-16(11-14)25-22(27)17(21(26)24-25)12-15-8-9-18(20(13-15)29-2)31-23(28)19-7-4-10-30-19/h3-13H,1-2H3,(H,24,26)/b17-12-
InChIKeyLRPXOVKZJSLAFG-ATVHPVEESA-N
MW418.41 g/mol
LogP3.28
Rot. Bonds5

About [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 2189210) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID2189210
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name[2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H18N2O6/c1-14-5-3-6-16(11-14)25-22(27)17(21(26)24-25)12-15-8-9-18(20(13-15)29-2)31-23(28)19-7-4-10-30-19/h3-13H,1-2H3,(H,24,26)/b17-12-
InChIKeyLRPXOVKZJSLAFG-ATVHPVEESA-N
XLogP3.28
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.28
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate (CID 2189210) is [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate is COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is LRPXOVKZJSLAFG-ATVHPVEESA-N. The full InChI is InChI=1S/C23H18N2O6/c1-14-5-3-6-16(11-14)25-22(27)17(21(26)24-25)12-15-8-9-18(20(13-15)29-2)31-23(28)19-7-4-10-30-19/h3-13H,1-2H3,(H,24,26)/b17-12-.
What are the key properties of [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2189210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).