2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one

C17H14FNO2 — CID 62025088

IUPAC2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one
SMILESO=C(CCN1Cc2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO2/c18-14-7-5-12(6-8-14)16(20)9-10-19-11-13-3-1-2-4-15(13)17(19)21/h1-8H,9-11H2
InChIKeyRCGNQHINTXZOQW-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.05
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one

2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 62025088) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one
PubChem CID62025088
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one
SMILESO=C(CCN1Cc2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO2/c18-14-7-5-12(6-8-14)16(20)9-10-19-11-13-3-1-2-4-15(13)17(19)21/h1-8H,9-11H2
InChIKeyRCGNQHINTXZOQW-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one (CID 62025088) is 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one is O=C(CCN1Cc2ccccc2C1=O)c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is RCGNQHINTXZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c18-14-7-5-12(6-8-14)16(20)9-10-19-11-13-3-1-2-4-15(13)17(19)21/h1-8H,9-11H2.
What are the key properties of 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one?
2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 283.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 62025088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).