4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid

C21H19NO4 — CID 58822027

IUPAC4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
SMILESCCCCN1C(=O)C(c2ccccc2)=C(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H19NO4/c1-2-3-13-22-19(23)17(14-7-5-4-6-8-14)18(20(22)24)15-9-11-16(12-10-15)21(25)26/h4-12H,2-3,13H2,1H3,(H,25,26)
InChIKeyPEPRBVBMZUKQQP-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.46
Rot. Bonds6

About 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid

4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid (PubChem CID 58822027) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
PubChem CID58822027
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
SMILESCCCCN1C(=O)C(c2ccccc2)=C(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H19NO4/c1-2-3-13-22-19(23)17(14-7-5-4-6-8-14)18(20(22)24)15-9-11-16(12-10-15)21(25)26/h4-12H,2-3,13H2,1H3,(H,25,26)
InChIKeyPEPRBVBMZUKQQP-UHFFFAOYSA-N
XLogP3.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid?
The IUPAC name of 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid (CID 58822027) is 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid?
The canonical SMILES for 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid is CCCCN1C(=O)C(c2ccccc2)=C(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid?
The InChIKey is PEPRBVBMZUKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-3-13-22-19(23)17(14-7-5-4-6-8-14)18(20(22)24)15-9-11-16(12-10-15)21(25)26/h4-12H,2-3,13H2,1H3,(H,25,26).
What are the key properties of 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid?
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid is sourced from PubChem (CID 58822027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).