2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid

C25H23NO4 — CID 504927

IUPAC2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H23NO4/c27-23(25(29)30)18-24(28)26(16-8-11-19-9-3-1-4-10-19)22-15-7-14-21(17-22)20-12-5-2-6-13-20/h1-7,9-10,12-15,17H,8,11,16,18H2,(H,29,30)
InChIKeyZEJMFSWCYPWQIH-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.36
Rot. Bonds9

About 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid

2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid (PubChem CID 504927) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid
PubChem CID504927
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H23NO4/c27-23(25(29)30)18-24(28)26(16-8-11-19-9-3-1-4-10-19)22-15-7-14-21(17-22)20-12-5-2-6-13-20/h1-7,9-10,12-15,17H,8,11,16,18H2,(H,29,30)
InChIKeyZEJMFSWCYPWQIH-UHFFFAOYSA-N
XLogP4.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid (CID 504927) is 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid?
The InChIKey is ZEJMFSWCYPWQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c27-23(25(29)30)18-24(28)26(16-8-11-19-9-3-1-4-10-19)22-15-7-14-21(17-22)20-12-5-2-6-13-20/h1-7,9-10,12-15,17H,8,11,16,18H2,(H,29,30).
What are the key properties of 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid?
2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid is sourced from PubChem (CID 504927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).