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

C18H14N2O5 — CID 954211

IUPAC2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C18H14N2O5/c21-16(22)11-25-15-9-5-4-6-12(15)10-14-17(23)19-20(18(14)24)13-7-2-1-3-8-13/h1-10H,11H2,(H,19,23)(H,21,22)
InChIKeyWETAYHSNUOABMC-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.61
Rot. Bonds5

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

2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 954211) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID954211
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C18H14N2O5/c21-16(22)11-25-15-9-5-4-6-12(15)10-14-17(23)19-20(18(14)24)13-7-2-1-3-8-13/h1-10H,11H2,(H,19,23)(H,21,22)
InChIKeyWETAYHSNUOABMC-UHFFFAOYSA-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

1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
ethyl 2-[2-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 4295043
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3962302
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 954211) is 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is WETAYHSNUOABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-16(22)11-25-15-9-5-4-6-12(15)10-14-17(23)19-20(18(14)24)13-7-2-1-3-8-13/h1-10H,11H2,(H,19,23)(H,21,22).
What are the key properties of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-[(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-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 954211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).