(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate

C28H28N2O5 — CID 2825986

IUPAC(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate
SMILESCCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C28H28N2O5/c1-3-4-19-28(20-35-25(31)21-15-17-24(34-2)18-16-21)26(32)29(22-11-7-5-8-12-22)30(27(28)33)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
InChIKeyBPMPFPKLIBPQFD-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.02
Rot. Bonds9

About (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate

(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate (PubChem CID 2825986) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate
PubChem CID2825986
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate
SMILESCCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C28H28N2O5/c1-3-4-19-28(20-35-25(31)21-15-17-24(34-2)18-16-21)26(32)29(22-11-7-5-8-12-22)30(27(28)33)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
InChIKeyBPMPFPKLIBPQFD-UHFFFAOYSA-N
XLogP5.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
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-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate 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-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]benzoic acid
CID 70618307
icosyl 4-methoxybenzoate
CID 71438594
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 58044873
anisole;methyl 4-methoxybenzoate
CID 158093995
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate?
The IUPAC name of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate (CID 2825986) is (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate is CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate?
The InChIKey is BPMPFPKLIBPQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-4-19-28(20-35-25(31)21-15-17-24(34-2)18-16-21)26(32)29(22-11-7-5-8-12-22)30(27(28)33)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate?
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate has a molecular weight of 472.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate is sourced from PubChem (CID 2825986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).