2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid

C23H13FN4O4 — CID 146486738

IUPAC2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(F)c2)cc1N1C(=O)c2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H13FN4O4/c24-15-3-1-2-12(8-15)13-4-7-17(23(31)32)20(10-13)28-21(29)16-6-5-14(9-18(16)22(28)30)19-11-25-27-26-19/h1-11H,(H,31,32)(H,25,26,27)
InChIKeyDDWBQKNUTHWKKB-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.78
Rot. Bonds4

About 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid

2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid (PubChem CID 146486738) has the molecular formula C23H13FN4O4 and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid
PubChem CID146486738
Molecular FormulaC23H13FN4O4
Molecular Weight428.38 g/mol
Exact Mass428.09
IUPAC Name2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(F)c2)cc1N1C(=O)c2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H13FN4O4/c24-15-3-1-2-12(8-15)13-4-7-17(23(31)32)20(10-13)28-21(29)16-6-5-14(9-18(16)22(28)30)19-11-25-27-26-19/h1-11H,(H,31,32)(H,25,26,27)
InChIKeyDDWBQKNUTHWKKB-UHFFFAOYSA-N
XLogP3.78
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid?
The IUPAC name of 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid (CID 146486738) is 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid is O=C(O)c1ccc(-c2cccc(F)c2)cc1N1C(=O)c2ccc(-c3cn[nH]n3)cc2C1=O.
What is the InChIKey of 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid?
The InChIKey is DDWBQKNUTHWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13FN4O4/c24-15-3-1-2-12(8-15)13-4-7-17(23(31)32)20(10-13)28-21(29)16-6-5-14(9-18(16)22(28)30)19-11-25-27-26-19/h1-11H,(H,31,32)(H,25,26,27).
What are the key properties of 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid?
2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid has a molecular weight of 428.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid is sourced from PubChem (CID 146486738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).