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

C19H21FN2O2 — CID 25267384

IUPAC2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1
InChIInChI=1S/C19H21FN2O2/c1-21(2)15-4-6-16(7-5-15)22-13-14-12-17(24-11-3-10-20)8-9-18(14)19(22)23/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyALPBXXASHSESGU-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.65
Rot. Bonds6

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

2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one (PubChem CID 25267384) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
PubChem CID25267384
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1
InChIInChI=1S/C19H21FN2O2/c1-21(2)15-4-6-16(7-5-15)22-13-14-12-17(24-11-3-10-20)8-9-18(14)19(22)23/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyALPBXXASHSESGU-UHFFFAOYSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one (CID 25267384) is 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one is CN(C)c1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one?
The InChIKey is ALPBXXASHSESGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-21(2)15-4-6-16(7-5-15)22-13-14-12-17(24-11-3-10-20)8-9-18(14)19(22)23/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one?
2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one has a molecular weight of 328.39 g/mol, XLogP of 3.65, 6 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-(3-fluoropropoxy)-3H-isoindol-1-one is sourced from PubChem (CID 25267384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).