2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione

C19H19FN2O3 — CID 44588865

IUPAC2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1
InChIInChI=1S/C19H19FN2O3/c1-21(2)13-4-6-14(7-5-13)22-18(23)16-9-8-15(25-11-3-10-20)12-17(16)19(22)24/h4-9,12H,3,10-11H2,1-2H3
InChIKeyFGBOYSUWXRWEJN-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.29
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione

2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione (PubChem CID 44588865) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione
PubChem CID44588865
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1
InChIInChI=1S/C19H19FN2O3/c1-21(2)13-4-6-14(7-5-13)22-18(23)16-9-8-15(25-11-3-10-20)12-17(16)19(22)24/h4-9,12H,3,10-11H2,1-2H3
InChIKeyFGBOYSUWXRWEJN-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione (CID 44588865) is 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione is CN(C)c1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione?
The InChIKey is FGBOYSUWXRWEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-21(2)13-4-6-14(7-5-13)22-18(23)16-9-8-15(25-11-3-10-20)12-17(16)19(22)24/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione?
2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione has a molecular weight of 342.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione is sourced from PubChem (CID 44588865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).