5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol

C18H21NO2 — CID 54006170

IUPAC5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCCCc1ccc(-n2c(O)c3c(c2O)CC(C)=CC3)cc1
InChIInChI=1S/C18H21NO2/c1-3-4-13-6-8-14(9-7-13)19-17(20)15-10-5-12(2)11-16(15)18(19)21/h5-9,20-21H,3-4,10-11H2,1-2H3
InChIKeyKPAINADSEMDCCG-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.89
Rot. Bonds3

About 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol

5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 54006170) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID54006170
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCCCc1ccc(-n2c(O)c3c(c2O)CC(C)=CC3)cc1
InChIInChI=1S/C18H21NO2/c1-3-4-13-6-8-14(9-7-13)19-17(20)15-10-5-12(2)11-16(15)18(19)21/h5-9,20-21H,3-4,10-11H2,1-2H3
InChIKeyKPAINADSEMDCCG-UHFFFAOYSA-N
XLogP3.89
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol (CID 54006170) is 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol is CCCc1ccc(-n2c(O)c3c(c2O)CC(C)=CC3)cc1.
What is the InChIKey of 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is KPAINADSEMDCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-4-13-6-8-14(9-7-13)19-17(20)15-10-5-12(2)11-16(15)18(19)21/h5-9,20-21H,3-4,10-11H2,1-2H3.
What are the key properties of 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol?
5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 283.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54006170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).