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

C18H17FN2O3 — CID 25266312

IUPAC5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
SMILESCNc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1
InChIInChI=1S/C18H17FN2O3/c1-20-12-3-5-13(6-4-12)21-17(22)15-8-7-14(24-10-2-9-19)11-16(15)18(21)23/h3-8,11,20H,2,9-10H2,1H3
InChIKeyYNTBUZYSUPQBGS-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.27
Rot. Bonds6

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

5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione (PubChem CID 25266312) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
PubChem CID25266312
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
SMILESCNc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1
InChIInChI=1S/C18H17FN2O3/c1-20-12-3-5-13(6-4-12)21-17(22)15-8-7-14(24-10-2-9-19)11-16(15)18(21)23/h3-8,11,20H,2,9-10H2,1H3
InChIKeyYNTBUZYSUPQBGS-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Amphotalide
CID 71806
2-[2-(4-Aminophenyl)ethyl]-4,5-bispentyloxy-2,3-dihydroisoindol-1-one
CID 19363234
6-(4-(4-(8-Fluoronaphthalen-1-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 24738459
6-(3-(4-(7-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068906
6-(3-(4-(8-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068907
6-(3-(4-(Isochroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068962
6-(3-(4-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068963
6-(3-(4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068964
6-(4-(4-(Isochroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069074
6-(4-(4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069121
6-(4-(4-(1,3-Dihydroisobenzofuran-4-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069122
5-Fluoro-6-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069239

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione (CID 25266312) is 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione is CNc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1.
What is the InChIKey of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione?
The InChIKey is YNTBUZYSUPQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-20-12-3-5-13(6-4-12)21-17(22)15-8-7-14(24-10-2-9-19)11-16(15)18(21)23/h3-8,11,20H,2,9-10H2,1H3.
What are the key properties of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione?
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione has a molecular weight of 328.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 25266312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).