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

C24H18N2O5 — CID 3952634

IUPAC4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O5/c27-22-20(23(28)26(25-22)19-7-2-1-3-8-19)14-18-6-4-5-9-21(18)31-15-16-10-12-17(13-11-16)24(29)30/h1-14H,15H2,(H,25,27)(H,29,30)
InChIKeyCEXDFGTUDFXXIA-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.43
Rot. Bonds6

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

4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 3952634) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID3952634
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O5/c27-22-20(23(28)26(25-22)19-7-2-1-3-8-19)14-18-6-4-5-9-21(18)31-15-16-10-12-17(13-11-16)24(29)30/h1-14H,15H2,(H,25,27)(H,29,30)
InChIKeyCEXDFGTUDFXXIA-UHFFFAOYSA-N
XLogP3.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.43
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

4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3911822
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 3952634) is 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is CEXDFGTUDFXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-22-20(23(28)26(25-22)19-7-2-1-3-8-19)14-18-6-4-5-9-21(18)31-15-16-10-12-17(13-11-16)24(29)30/h1-14H,15H2,(H,25,27)(H,29,30).
What are the key properties of 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3952634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).