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

C19H16N2O6 — CID 1256171

IUPAC2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16N2O6/c1-26-16-10-12(7-8-15(16)27-11-17(22)23)9-14-18(24)20-21(19(14)25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,24)(H,22,23)/b14-9-
InChIKeyAWXFAHGKEJTZSI-ZROIWOOFSA-N
MW368.35 g/mol
LogP1.62
Rot. Bonds6

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

2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 1256171) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
PubChem CID1256171
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16N2O6/c1-26-16-10-12(7-8-15(16)27-11-17(22)23)9-14-18(24)20-21(19(14)25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,24)(H,22,23)/b14-9-
InChIKeyAWXFAHGKEJTZSI-ZROIWOOFSA-N
XLogP1.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3790880

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 1256171) is 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AWXFAHGKEJTZSI-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-26-16-10-12(7-8-15(16)27-11-17(22)23)9-14-18(24)20-21(19(14)25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,24)(H,22,23)/b14-9-.
What are the key properties of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 368.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 1256171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).