2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one

C18H19FN2O2 — CID 25242570

IUPAC2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1
InChIInChI=1S/C18H19FN2O2/c1-20(2)14-3-5-15(6-4-14)21-12-13-11-16(23-10-9-19)7-8-17(13)18(21)22/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZBPRHBSGYDHNJC-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one

2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one (PubChem CID 25242570) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
PubChem CID25242570
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1
InChIInChI=1S/C18H19FN2O2/c1-20(2)14-3-5-15(6-4-14)21-12-13-11-16(23-10-9-19)7-8-17(13)18(21)22/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZBPRHBSGYDHNJC-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one (CID 25242570) is 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one is CN(C)c1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one?
The InChIKey is ZBPRHBSGYDHNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-20(2)14-3-5-15(6-4-14)21-12-13-11-16(23-10-9-19)7-8-17(13)18(21)22/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one?
2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one has a molecular weight of 314.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 25242570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).