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

C23H12F2N4O4 — CID 146486490

IUPAC4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H12F2N4O4/c24-17-6-3-11(8-18(17)25)12-1-5-15(23(32)33)20(9-12)29-21(30)14-4-2-13(7-16(14)22(29)31)19-10-26-28-27-19/h1-10H,(H,32,33)(H,26,27,28)
InChIKeyBPMHZMSRKDPCCE-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.92
Rot. Bonds4

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

4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid (PubChem CID 146486490) has the molecular formula C23H12F2N4O4 and a molecular weight of 446.37 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid
PubChem CID146486490
Molecular FormulaC23H12F2N4O4
Molecular Weight446.37 g/mol
Exact Mass446.08
IUPAC Name4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H12F2N4O4/c24-17-6-3-11(8-18(17)25)12-1-5-15(23(32)33)20(9-12)29-21(30)14-4-2-13(7-16(14)22(29)31)19-10-26-28-27-19/h1-10H,(H,32,33)(H,26,27,28)
InChIKeyBPMHZMSRKDPCCE-UHFFFAOYSA-N
XLogP3.92
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.92
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 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid (CID 146486490) is 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2ccc(-c3cn[nH]n3)cc2C1=O.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid?
The InChIKey is BPMHZMSRKDPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F2N4O4/c24-17-6-3-11(8-18(17)25)12-1-5-15(23(32)33)20(9-12)29-21(30)14-4-2-13(7-16(14)22(29)31)19-10-26-28-27-19/h1-10H,(H,32,33)(H,26,27,28).
What are the key properties of 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid?
4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid has a molecular weight of 446.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid is sourced from PubChem (CID 146486490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).