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

C26H23N3O5 — CID 3911822

IUPAC4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C26H23N3O5/c1-28(2)21-13-12-19(23(15-21)34-16-17-8-10-18(11-9-17)26(32)33)14-22-24(30)27-29(25(22)31)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyZHQJQDIIGMFVAV-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.49
Rot. Bonds7

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

4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 3911822) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID3911822
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C26H23N3O5/c1-28(2)21-13-12-19(23(15-21)34-16-17-8-10-18(11-9-17)26(32)33)14-22-24(30)27-29(25(22)31)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyZHQJQDIIGMFVAV-UHFFFAOYSA-N
XLogP3.49
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126403409
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 3911822) is 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CN(C)c1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZHQJQDIIGMFVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-28(2)21-13-12-19(23(15-21)34-16-17-8-10-18(11-9-17)26(32)33)14-22-24(30)27-29(25(22)31)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,30)(H,32,33).
What are the key properties of 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3911822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).