2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one

C21H24FNO2 — CID 143544861

IUPAC2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
SMILESCC(F)COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H24FNO2/c1-14(22)13-25-18-10-5-15-12-23(20(24)19(15)11-18)17-8-6-16(7-9-17)21(2,3)4/h5-11,14H,12-13H2,1-4H3
InChIKeyDPFSURJEHHYNIQ-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.88
Rot. Bonds4

About 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one

2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one (PubChem CID 143544861) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
PubChem CID143544861
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
SMILESCC(F)COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H24FNO2/c1-14(22)13-25-18-10-5-15-12-23(20(24)19(15)11-18)17-8-6-16(7-9-17)21(2,3)4/h5-11,14H,12-13H2,1-4H3
InChIKeyDPFSURJEHHYNIQ-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one (CID 143544861) is 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one is CC(F)COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one?
The InChIKey is DPFSURJEHHYNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-14(22)13-25-18-10-5-15-12-23(20(24)19(15)11-18)17-8-6-16(7-9-17)21(2,3)4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one?
2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one has a molecular weight of 341.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one is sourced from PubChem (CID 143544861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).