4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid

C15H9F4NO4 — CID 167333138

IUPAC4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F
InChIInChI=1S/C15H9F4NO4/c16-8-7(15(23)24)9(17)11(19)12(10(8)18)20-13(21)5-3-1-2-4-6(5)14(20)22/h1-4H2,(H,23,24)
InChIKeyWIMLMWOJSUWKLO-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.68
Rot. Bonds2

About 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid

4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 167333138) has the molecular formula C15H9F4NO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID167333138
Molecular FormulaC15H9F4NO4
Molecular Weight343.23 g/mol
Exact Mass343.05
IUPAC Name4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F
InChIInChI=1S/C15H9F4NO4/c16-8-7(15(23)24)9(17)11(19)12(10(8)18)20-13(21)5-3-1-2-4-6(5)14(20)22/h1-4H2,(H,23,24)
InChIKeyWIMLMWOJSUWKLO-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid (CID 167333138) is 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F.
What is the InChIKey of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is WIMLMWOJSUWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO4/c16-8-7(15(23)24)9(17)11(19)12(10(8)18)20-13(21)5-3-1-2-4-6(5)14(20)22/h1-4H2,(H,23,24).
What are the key properties of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid?
4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 343.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 167333138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).