3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one

C18H17NO2 — CID 2957302

IUPAC3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one
SMILESC=CCN1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-12-19-17(20)15-10-6-7-11-16(15)18(19,21)13-14-8-4-3-5-9-14/h2-11,21H,1,12-13H2
InChIKeyLOCZFXNQRFKLPG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.72
Rot. Bonds4

About 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one

3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one (PubChem CID 2957302) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one
PubChem CID2957302
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one
SMILESC=CCN1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-12-19-17(20)15-10-6-7-11-16(15)18(19,21)13-14-8-4-3-5-9-14/h2-11,21H,1,12-13H2
InChIKeyLOCZFXNQRFKLPG-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one?
The IUPAC name of 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one (CID 2957302) is 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one?
The canonical SMILES for 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one is C=CCN1C(=O)c2ccccc2C1(O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one?
The InChIKey is LOCZFXNQRFKLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-12-19-17(20)15-10-6-7-11-16(15)18(19,21)13-14-8-4-3-5-9-14/h2-11,21H,1,12-13H2.
What are the key properties of 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one?
3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-2-prop-2-enylisoindol-1-one is sourced from PubChem (CID 2957302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).