2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid

C23H11ClF2N4O4 — CID 146486651

IUPAC2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2cc(Cl)c(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H11ClF2N4O4/c24-16-8-14-13(7-15(16)19-9-27-29-28-19)21(31)30(22(14)32)20-6-11(1-3-12(20)23(33)34)10-2-4-17(25)18(26)5-10/h1-9H,(H,33,34)(H,27,28,29)
InChIKeyQWDFHFXZOXNMRW-UHFFFAOYSA-N
MW480.81 g/mol
LogP4.57
Rot. Bonds4

About 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid

2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid (PubChem CID 146486651) has the molecular formula C23H11ClF2N4O4 and a molecular weight of 480.81 g/mol. Its IUPAC name is 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid
PubChem CID146486651
Molecular FormulaC23H11ClF2N4O4
Molecular Weight480.81 g/mol
Exact Mass480.04
IUPAC Name2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2cc(Cl)c(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C23H11ClF2N4O4/c24-16-8-14-13(7-15(16)19-9-27-29-28-19)21(31)30(22(14)32)20-6-11(1-3-12(20)23(33)34)10-2-4-17(25)18(26)5-10/h1-9H,(H,33,34)(H,27,28,29)
InChIKeyQWDFHFXZOXNMRW-UHFFFAOYSA-N
XLogP4.57
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.81
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
CID 146486401
4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoic acid
CID 146486421
2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid
CID 146486428
2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-4-chloro-5-(2H-triazol-4-yl)benzoic acid
CID 146486472
4-(3,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid
CID 146486490
methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
CID 146486517
2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(4-fluorophenyl)benzoic acid
CID 146486543
2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid
CID 146486544
4-(2,4-difluorophenyl)-2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]benzoic acid
CID 146486592
2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid
CID 146486736
2-[1,3-dioxo-5-(2H-triazol-4-yl)isoindol-2-yl]-4-(3-fluorophenyl)benzoic acid
CID 146486738
4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid
CID 146564094

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid?
The IUPAC name of 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid (CID 146486651) is 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid.
What is the SMILES notation for 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid?
The canonical SMILES for 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2cc(Cl)c(-c3cn[nH]n3)cc2C1=O.
What is the InChIKey of 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid?
The InChIKey is QWDFHFXZOXNMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11ClF2N4O4/c24-16-8-14-13(7-15(16)19-9-27-29-28-19)21(31)30(22(14)32)20-6-11(1-3-12(20)23(33)34)10-2-4-17(25)18(26)5-10/h1-9H,(H,33,34)(H,27,28,29).
What are the key properties of 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid?
2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid has a molecular weight of 480.81 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid is sourced from PubChem (CID 146486651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).