ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate

C20H20FNO3 — CID 68919292

IUPACethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(C)c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-5-25-19(24)20(4)17-11-13(3)12(2)10-16(17)18(23)22(20)15-8-6-14(21)7-9-15/h6-11H,5H2,1-4H3
InChIKeyGDSPPJYMENZEDP-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.88
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate

ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate (PubChem CID 68919292) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate
PubChem CID68919292
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(C)c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-5-25-19(24)20(4)17-11-13(3)12(2)10-16(17)18(23)22(20)15-8-6-14(21)7-9-15/h6-11H,5H2,1-4H3
InChIKeyGDSPPJYMENZEDP-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate (CID 68919292) is ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate is CCOC(=O)C1(C)c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate?
The InChIKey is GDSPPJYMENZEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-5-25-19(24)20(4)17-11-13(3)12(2)10-16(17)18(23)22(20)15-8-6-14(21)7-9-15/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate?
ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-1,5,6-trimethyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 68919292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).