2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione

C17H15FN2O3 — CID 25266311

IUPAC2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione
SMILESNc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1
InChIInChI=1S/C17H15FN2O3/c18-8-1-9-23-13-6-7-14-15(10-13)17(22)20(16(14)21)12-4-2-11(19)3-5-12/h2-7,10H,1,8-9,19H2
InChIKeyGZRLKVSPEXOBKP-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.81
Rot. Bonds5

About 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione

2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione (PubChem CID 25266311) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione
PubChem CID25266311
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione
SMILESNc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1
InChIInChI=1S/C17H15FN2O3/c18-8-1-9-23-13-6-7-14-15(10-13)17(22)20(16(14)21)12-4-2-11(19)3-5-12/h2-7,10H,1,8-9,19H2
InChIKeyGZRLKVSPEXOBKP-UHFFFAOYSA-N
XLogP2.81
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione?
The IUPAC name of 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione (CID 25266311) is 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione is Nc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione?
The InChIKey is GZRLKVSPEXOBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-8-1-9-23-13-6-7-14-15(10-13)17(22)20(16(14)21)12-4-2-11(19)3-5-12/h2-7,10H,1,8-9,19H2.
What are the key properties of 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione?
2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione has a molecular weight of 314.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione is sourced from PubChem (CID 25266311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).