2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid

C18H14N2O5 — CID 5345492

IUPAC2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H14N2O5/c21-16(22)11-25-14-8-6-12(7-9-14)10-15-17(23)19-20(18(15)24)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,23)(H,21,22)/b15-10+
InChIKeyMTJRISQATSQCDJ-XNTDXEJSSA-N
MW338.32 g/mol
LogP1.61
Rot. Bonds5

About 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 5345492) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID5345492
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H14N2O5/c21-16(22)11-25-14-8-6-12(7-9-14)10-15-17(23)19-20(18(15)24)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,23)(H,21,22)/b15-10+
InChIKeyMTJRISQATSQCDJ-XNTDXEJSSA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.61
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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Related Compounds

(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
2-[[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505234
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 5345492) is 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is MTJRISQATSQCDJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-16(22)11-25-14-8-6-12(7-9-14)10-15-17(23)19-20(18(15)24)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,23)(H,21,22)/b15-10+.
What are the key properties of 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 338.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 5345492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).