3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

C21H14N2O5 — CID 5291714

IUPAC3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C21H14N2O5/c24-19-17(20(25)23(22-19)15-7-2-1-3-8-15)12-16-9-10-18(28-16)13-5-4-6-14(11-13)21(26)27/h1-12H,(H,22,24)(H,26,27)/b17-12+
InChIKeyOQHJSOSZNUBMCF-SFQUDFHCSA-N
MW374.35 g/mol
LogP3.11
Rot. Bonds4

About 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 5291714) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID5291714
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C21H14N2O5/c24-19-17(20(25)23(22-19)15-7-2-1-3-8-15)12-16-9-10-18(28-16)13-5-4-6-14(11-13)21(26)27/h1-12H,(H,22,24)(H,26,27)/b17-12+
InChIKeyOQHJSOSZNUBMCF-SFQUDFHCSA-N
XLogP3.11
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.11
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-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 5291714) is 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is OQHJSOSZNUBMCF-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H14N2O5/c24-19-17(20(25)23(22-19)15-7-2-1-3-8-15)12-16-9-10-18(28-16)13-5-4-6-14(11-13)21(26)27/h1-12H,(H,22,24)(H,26,27)/b17-12+.
What are the key properties of 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5291714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).