4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C18H12ClF3N2O4 — CID 43860705

IUPAC4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(Nc3ccc(Cl)cc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C18H12ClF3N2O4/c19-10-3-6-13(12(7-10)18(20,21)22)23-14-8-15(25)24(16(14)26)11-4-1-9(2-5-11)17(27)28/h1-7,14,23H,8H2,(H,27,28)
InChIKeyAAAYYSPHBLKANQ-UHFFFAOYSA-N
MW412.75 g/mol
LogP3.80
Rot. Bonds4

About 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43860705) has the molecular formula C18H12ClF3N2O4 and a molecular weight of 412.75 g/mol. Its IUPAC name is 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43860705
Molecular FormulaC18H12ClF3N2O4
Molecular Weight412.75 g/mol
Exact Mass412.04
IUPAC Name4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(Nc3ccc(Cl)cc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C18H12ClF3N2O4/c19-10-3-6-13(12(7-10)18(20,21)22)23-14-8-15(25)24(16(14)26)11-4-1-9(2-5-11)17(27)28/h1-7,14,23H,8H2,(H,27,28)
InChIKeyAAAYYSPHBLKANQ-UHFFFAOYSA-N
XLogP3.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43860705) is 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(Nc3ccc(Cl)cc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is AAAYYSPHBLKANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O4/c19-10-3-6-13(12(7-10)18(20,21)22)23-14-8-15(25)24(16(14)26)11-4-1-9(2-5-11)17(27)28/h1-7,14,23H,8H2,(H,27,28).
What are the key properties of 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 412.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43860705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).