tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate

C21H19F2NO5 — CID 59478288

IUPACtert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)c1cccc(CON2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H19F2NO5/c1-20(2,3)29-19(27)21(22,23)14-8-6-7-13(11-14)12-28-24-17(25)15-9-4-5-10-16(15)18(24)26/h4-11H,12H2,1-3H3
InChIKeyHLPMNUPRKZPLJO-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate

tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate (PubChem CID 59478288) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate
PubChem CID59478288
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Nametert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)c1cccc(CON2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H19F2NO5/c1-20(2,3)29-19(27)21(22,23)14-8-6-7-13(11-14)12-28-24-17(25)15-9-4-5-10-16(15)18(24)26/h4-11H,12H2,1-3H3
InChIKeyHLPMNUPRKZPLJO-UHFFFAOYSA-N
XLogP3.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate?
The IUPAC name of tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate (CID 59478288) is tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate?
The canonical SMILES for tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate is CC(C)(C)OC(=O)C(F)(F)c1cccc(CON2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate?
The InChIKey is HLPMNUPRKZPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5/c1-20(2,3)29-19(27)21(22,23)14-8-6-7-13(11-14)12-28-24-17(25)15-9-4-5-10-16(15)18(24)26/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate?
tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate has a molecular weight of 403.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 59478288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).