3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C21H13FN2O5 — CID 3892066

IUPAC3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28)
InChIKeyXZPXBJPAHIVVSU-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.25
Rot. Bonds4

About 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3892066) has the molecular formula C21H13FN2O5 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3892066
Molecular FormulaC21H13FN2O5
Molecular Weight392.34 g/mol
Exact Mass392.08
IUPAC Name3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28)
InChIKeyXZPXBJPAHIVVSU-UHFFFAOYSA-N
XLogP3.25
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 3892066) is 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is O=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XZPXBJPAHIVVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28).
What are the key properties of 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 392.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3892066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).