4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

C24H26N2O6 — CID 5362

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IUPAC4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
SMILESCCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
InChIKeyONWXNHPOAGOMTG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.57
Rot. Bonds10

About 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid (PubChem CID 5362) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
PubChem CID5362
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
SMILESCCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
InChIKeyONWXNHPOAGOMTG-UHFFFAOYSA-N
XLogP3.57
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetate
CID 2057131
3,5-Pyrazolidinedione, 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-
CID 168083
Methyl (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)acetate
CID 2296395
3,5-Pyrazolidinedione, 1,2-diphenyl-4-(hydroxymethyl)-4-(3-oxobutyl)-
CID 3039090
3,5-Pyrazolidinedione, 4-(4,4-dimethyl-3-oxopentyl)-1,2-diphenyl-4-(hydroxymethyl)-
CID 3039092
(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl hexadecanoate
CID 3039093
Benzeneacetic acid, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester
CID 3039095
Hexadecanoic acid, (3,5-dioxo-4-(3-oxobutyl)-1,2-diphenyl-4-pyrazolidinyl)methyl ester
CID 3039096
Hexadecanoic acid, (4-(4,4-dimethyl-3-oxopentyl)-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester
CID 3039102
Suxibuzone, methyl deriv.
CID 91753881
methylbutylmalonic acid mono(N,N'-diphenylhydrazide)
CID 129784162
1-(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxycarbonylcyclobutane-1-carboxylic acid
CID 164677685

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid (CID 5362) is 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid is CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid?
The InChIKey is ONWXNHPOAGOMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28).
What are the key properties of 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid?
4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid has a molecular weight of 438.48 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 5362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).