ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate

C20H20FNO3 — CID 23084554

IUPACethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-4-25-19(23)11-18-16-9-12(2)13(3)10-17(16)20(24)22(18)15-7-5-14(21)6-8-15/h5-10,18H,4,11H2,1-3H3
InChIKeyKCHNCQINIRYRBS-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.10
Rot. Bonds4

About ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate

ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate (PubChem CID 23084554) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate
PubChem CID23084554
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-4-25-19(23)11-18-16-9-12(2)13(3)10-17(16)20(24)22(18)15-7-5-14(21)6-8-15/h5-10,18H,4,11H2,1-3H3
InChIKeyKCHNCQINIRYRBS-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate (CID 23084554) is ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate is CCOC(=O)CC1c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate?
The InChIKey is KCHNCQINIRYRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-4-25-19(23)11-18-16-9-12(2)13(3)10-17(16)20(24)22(18)15-7-5-14(21)6-8-15/h5-10,18H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate?
ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate has a molecular weight of 341.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 23084554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).