2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione

C17H8F7NO4 — CID 87638038

IUPAC2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(C(F)(F)c1c(F)c(F)c(F)c(F)c1F)C2=O
InChIInChI=1S/C17H8F7NO4/c1-28-6-4-3-5-7(14(6)29-2)16(27)25(15(5)26)17(23,24)8-9(18)11(20)13(22)12(21)10(8)19/h3-4H,1-2H3
InChIKeyUSKWHOHRBIZSDX-UHFFFAOYSA-N
MW423.24 g/mol
LogP3.74
Rot. Bonds4

About 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione

2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione (PubChem CID 87638038) has the molecular formula C17H8F7NO4 and a molecular weight of 423.24 g/mol. Its IUPAC name is 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
PubChem CID87638038
Molecular FormulaC17H8F7NO4
Molecular Weight423.24 g/mol
Exact Mass423.03
IUPAC Name2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(C(F)(F)c1c(F)c(F)c(F)c(F)c1F)C2=O
InChIInChI=1S/C17H8F7NO4/c1-28-6-4-3-5-7(14(6)29-2)16(27)25(15(5)26)17(23,24)8-9(18)11(20)13(22)12(21)10(8)19/h3-4H,1-2H3
InChIKeyUSKWHOHRBIZSDX-UHFFFAOYSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione (CID 87638038) is 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(C(F)(F)c1c(F)c(F)c(F)c(F)c1F)C2=O.
What is the InChIKey of 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
The InChIKey is USKWHOHRBIZSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F7NO4/c1-28-6-4-3-5-7(14(6)29-2)16(27)25(15(5)26)17(23,24)8-9(18)11(20)13(22)12(21)10(8)19/h3-4H,1-2H3.
What are the key properties of 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione has a molecular weight of 423.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 87638038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).