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

C23H14F2N4O3 — CID 146486421

IUPAC4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H14F2N4O3/c24-18-6-4-12(8-19(18)25)13-3-5-16(23(31)32)21(9-13)29-11-15-2-1-14(7-17(15)22(29)30)20-10-26-28-27-20/h1-10H,11H2,(H,31,32)(H,26,27,28)
InChIKeySOSNVBZZNFKGBM-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.28
Rot. Bonds4

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

4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid (PubChem CID 146486421) has the molecular formula C23H14F2N4O3 and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid
PubChem CID146486421
Molecular FormulaC23H14F2N4O3
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H14F2N4O3/c24-18-6-4-12(8-19(18)25)13-3-5-16(23(31)32)21(9-13)29-11-15-2-1-14(7-17(15)22(29)30)20-10-26-28-27-20/h1-10H,11H2,(H,31,32)(H,26,27,28)
InChIKeySOSNVBZZNFKGBM-UHFFFAOYSA-N
XLogP4.28
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid (CID 146486421) is 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid?
The InChIKey is SOSNVBZZNFKGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N4O3/c24-18-6-4-12(8-19(18)25)13-3-5-16(23(31)32)21(9-13)29-11-15-2-1-14(7-17(15)22(29)30)20-10-26-28-27-20/h1-10H,11H2,(H,31,32)(H,26,27,28).
What are the key properties of 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid?
4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid has a molecular weight of 432.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid is sourced from PubChem (CID 146486421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).