2-butyl-3-hydroxy-3-phenylisoindol-1-one

C18H19NO2 — CID 4086644

IUPAC2-butyl-3-hydroxy-3-phenylisoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2C1(O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-3-13-19-17(20)15-11-7-8-12-16(15)18(19,21)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3
InChIKeyDDPYSLDKTRCPBS-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.14
Rot. Bonds4

About 2-butyl-3-hydroxy-3-phenylisoindol-1-one

2-butyl-3-hydroxy-3-phenylisoindol-1-one (PubChem CID 4086644) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-butyl-3-hydroxy-3-phenylisoindol-1-one.

Molecular Properties

Compound Name2-butyl-3-hydroxy-3-phenylisoindol-1-one
PubChem CID4086644
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-butyl-3-hydroxy-3-phenylisoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2C1(O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-3-13-19-17(20)15-11-7-8-12-16(15)18(19,21)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3
InChIKeyDDPYSLDKTRCPBS-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hydroxy-3-phenylisoindol-1-one?
The IUPAC name of 2-butyl-3-hydroxy-3-phenylisoindol-1-one (CID 4086644) is 2-butyl-3-hydroxy-3-phenylisoindol-1-one.
What is the SMILES notation for 2-butyl-3-hydroxy-3-phenylisoindol-1-one?
The canonical SMILES for 2-butyl-3-hydroxy-3-phenylisoindol-1-one is CCCCN1C(=O)c2ccccc2C1(O)c1ccccc1.
What is the InChIKey of 2-butyl-3-hydroxy-3-phenylisoindol-1-one?
The InChIKey is DDPYSLDKTRCPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-3-13-19-17(20)15-11-7-8-12-16(15)18(19,21)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3.
What are the key properties of 2-butyl-3-hydroxy-3-phenylisoindol-1-one?
2-butyl-3-hydroxy-3-phenylisoindol-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hydroxy-3-phenylisoindol-1-one is sourced from PubChem (CID 4086644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).