2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol

C17H19NO3 — CID 54190422

IUPAC2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCOc1ccc(-n2c(O)c3c(c2O)CC(C)=C(C)C3)cc1
InChIInChI=1S/C17H19NO3/c1-10-8-14-15(9-11(10)2)17(20)18(16(14)19)12-4-6-13(21-3)7-5-12/h4-7,19-20H,8-9H2,1-3H3
InChIKeyPICVNFMIMLRCQH-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.33
Rot. Bonds2

About 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol

2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol (PubChem CID 54190422) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
PubChem CID54190422
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCOc1ccc(-n2c(O)c3c(c2O)CC(C)=C(C)C3)cc1
InChIInChI=1S/C17H19NO3/c1-10-8-14-15(9-11(10)2)17(20)18(16(14)19)12-4-6-13(21-3)7-5-12/h4-7,19-20H,8-9H2,1-3H3
InChIKeyPICVNFMIMLRCQH-UHFFFAOYSA-N
XLogP3.33
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol (CID 54190422) is 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol is COc1ccc(-n2c(O)c3c(c2O)CC(C)=C(C)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The InChIKey is PICVNFMIMLRCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-8-14-15(9-11(10)2)17(20)18(16(14)19)12-4-6-13(21-3)7-5-12/h4-7,19-20H,8-9H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol has a molecular weight of 285.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54190422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).