(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate

C16H8F5NO3 — CID 87806330

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate
SMILESO=C(CN1Cc2ccccc2C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H8F5NO3/c17-10-11(18)13(20)15(14(21)12(10)19)25-9(23)6-22-5-7-3-1-2-4-8(7)16(22)24/h1-4H,5-6H2
InChIKeyASCIPFCVBFOJBZ-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.94
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate (PubChem CID 87806330) has the molecular formula C16H8F5NO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate
PubChem CID87806330
Molecular FormulaC16H8F5NO3
Molecular Weight357.23 g/mol
Exact Mass357.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate
SMILESO=C(CN1Cc2ccccc2C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H8F5NO3/c17-10-11(18)13(20)15(14(21)12(10)19)25-9(23)6-22-5-7-3-1-2-4-8(7)16(22)24/h1-4H,5-6H2
InChIKeyASCIPFCVBFOJBZ-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate (CID 87806330) is (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate is O=C(CN1Cc2ccccc2C1=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate?
The InChIKey is ASCIPFCVBFOJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5NO3/c17-10-11(18)13(20)15(14(21)12(10)19)25-9(23)6-22-5-7-3-1-2-4-8(7)16(22)24/h1-4H,5-6H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate has a molecular weight of 357.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate is sourced from PubChem (CID 87806330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).