2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one

C22H17NO4 — CID 2897943

IUPAC2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO4/c24-21-17-8-4-5-9-18(17)22(25,13-15-6-2-1-3-7-15)23(21)16-10-11-19-20(12-16)27-14-26-19/h1-12,25H,13-14H2
InChIKeyMCVHHHQEBVXBQU-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.46
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one

2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one (PubChem CID 2897943) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one
PubChem CID2897943
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO4/c24-21-17-8-4-5-9-18(17)22(25,13-15-6-2-1-3-7-15)23(21)16-10-11-19-20(12-16)27-14-26-19/h1-12,25H,13-14H2
InChIKeyMCVHHHQEBVXBQU-UHFFFAOYSA-N
XLogP3.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one (CID 2897943) is 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one is O=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one?
The InChIKey is MCVHHHQEBVXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-21-17-8-4-5-9-18(17)22(25,13-15-6-2-1-3-7-15)23(21)16-10-11-19-20(12-16)27-14-26-19/h1-12,25H,13-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one?
2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one has a molecular weight of 359.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-benzyl-3-hydroxyisoindol-1-one is sourced from PubChem (CID 2897943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).