2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one

C18H19NO3 — CID 7096738

IUPAC2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one
SMILESCOc1ccc([C@H](CCO)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H19NO3/c1-22-15-8-6-13(7-9-15)17(10-11-20)19-12-14-4-2-3-5-16(14)18(19)21/h2-9,17,20H,10-12H2,1H3/t17-/m0/s1
InChIKeyJIUVFZOWGDDDAZ-KRWDZBQOSA-N
MW297.35 g/mol
LogP2.77
Rot. Bonds5

About 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one

2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one (PubChem CID 7096738) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one
PubChem CID7096738
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one
SMILESCOc1ccc([C@H](CCO)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H19NO3/c1-22-15-8-6-13(7-9-15)17(10-11-20)19-12-14-4-2-3-5-16(14)18(19)21/h2-9,17,20H,10-12H2,1H3/t17-/m0/s1
InChIKeyJIUVFZOWGDDDAZ-KRWDZBQOSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one (CID 7096738) is 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one is COc1ccc([C@H](CCO)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one?
The InChIKey is JIUVFZOWGDDDAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-22-15-8-6-13(7-9-15)17(10-11-20)19-12-14-4-2-3-5-16(14)18(19)21/h2-9,17,20H,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one?
2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one has a molecular weight of 297.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 7096738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).