2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol

C21H21NO3 — CID 91898165

IUPAC2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOc1ccccc1-n1c(O)c2c(c1O)CC(c1ccccc1)CC2
InChIInChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15,23-24H,11-13H2,1H3
InChIKeyKFHJASRSEBXMPI-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.17
Rot. Bonds3

About 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91898165) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91898165
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOc1ccccc1-n1c(O)c2c(c1O)CC(c1ccccc1)CC2
InChIInChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15,23-24H,11-13H2,1H3
InChIKeyKFHJASRSEBXMPI-UHFFFAOYSA-N
XLogP4.17
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91898165) is 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol is COc1ccccc1-n1c(O)c2c(c1O)CC(c1ccccc1)CC2.
What is the InChIKey of 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is KFHJASRSEBXMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15,23-24H,11-13H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 335.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).