6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one

C16H10F5NO2 — CID 89207078

IUPAC6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(O)ccc2c1C(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C16H10F5NO2/c1-6-9(23)3-2-7-4-22(16(24)10(6)7)5-8-11(17)13(19)15(21)14(20)12(8)18/h2-3,23H,4-5H2,1H3
InChIKeyWTHKSJPWLJCOLQ-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.55
Rot. Bonds2

About 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one

6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 89207078) has the molecular formula C16H10F5NO2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID89207078
Molecular FormulaC16H10F5NO2
Molecular Weight343.25 g/mol
Exact Mass343.06
IUPAC Name6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(O)ccc2c1C(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C16H10F5NO2/c1-6-9(23)3-2-7-4-22(16(24)10(6)7)5-8-11(17)13(19)15(21)14(20)12(8)18/h2-3,23H,4-5H2,1H3
InChIKeyWTHKSJPWLJCOLQ-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one (CID 89207078) is 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one is Cc1c(O)ccc2c1C(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is WTHKSJPWLJCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO2/c1-6-9(23)3-2-7-4-22(16(24)10(6)7)5-8-11(17)13(19)15(21)14(20)12(8)18/h2-3,23H,4-5H2,1H3.
What are the key properties of 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one?
6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 343.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 89207078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).