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

C18H17FN2O3 — CID 25266310

IUPAC2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(OCCF)cc3C2=O)cc1
InChIInChI=1S/C18H17FN2O3/c1-20(2)12-3-5-13(6-4-12)21-17(22)15-8-7-14(24-10-9-19)11-16(15)18(21)23/h3-8,11H,9-10H2,1-2H3
InChIKeyXIPWPDCSRDXQCA-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.90
Rot. Bonds5

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

2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione (PubChem CID 25266310) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
PubChem CID25266310
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(OCCF)cc3C2=O)cc1
InChIInChI=1S/C18H17FN2O3/c1-20(2)12-3-5-13(6-4-12)21-17(22)15-8-7-14(24-10-9-19)11-16(15)18(21)23/h3-8,11H,9-10H2,1-2H3
InChIKeyXIPWPDCSRDXQCA-UHFFFAOYSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.90
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione (CID 25266310) is 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione is CN(C)c1ccc(N2C(=O)c3ccc(OCCF)cc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione?
The InChIKey is XIPWPDCSRDXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-20(2)12-3-5-13(6-4-12)21-17(22)15-8-7-14(24-10-9-19)11-16(15)18(21)23/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione?
2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione has a molecular weight of 328.34 g/mol, XLogP of 2.90, 5 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-(2-fluoroethoxy)isoindole-1,3-dione is sourced from PubChem (CID 25266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).