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

C18H18FNO2 — CID 67482437

IUPAC2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(CCCO)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO2/c19-14-9-7-13(8-10-14)12-20-17(6-3-11-21)15-4-1-2-5-16(15)18(20)22/h1-2,4-5,7-10,17,21H,3,6,11-12H2
InChIKeyDHRQSLFEFUATHP-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.30
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one (PubChem CID 67482437) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one
PubChem CID67482437
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(CCCO)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO2/c19-14-9-7-13(8-10-14)12-20-17(6-3-11-21)15-4-1-2-5-16(15)18(20)22/h1-2,4-5,7-10,17,21H,3,6,11-12H2
InChIKeyDHRQSLFEFUATHP-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one (CID 67482437) is 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one is O=C1c2ccccc2C(CCCO)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one?
The InChIKey is DHRQSLFEFUATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-14-9-7-13(8-10-14)12-20-17(6-3-11-21)15-4-1-2-5-16(15)18(20)22/h1-2,4-5,7-10,17,21H,3,6,11-12H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one?
2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one has a molecular weight of 299.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 67482437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).