2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H19NO3 — CID 59164706

IUPAC2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCC(c3ccccc3)CC2C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C20H19NO3/c22-16-9-7-15(8-10-16)21-19(23)17-11-6-14(12-18(17)20(21)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18,22H,6,11-12H2
InChIKeyOCEGYIYASQKOEL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.47
Rot. Bonds2

About 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 59164706) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID59164706
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCC(c3ccccc3)CC2C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C20H19NO3/c22-16-9-7-15(8-10-16)21-19(23)17-11-6-14(12-18(17)20(21)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18,22H,6,11-12H2
InChIKeyOCEGYIYASQKOEL-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 59164706) is 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCC(c3ccccc3)CC2C(=O)N1c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OCEGYIYASQKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-16-9-7-15(8-10-16)21-19(23)17-11-6-14(12-18(17)20(21)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18,22H,6,11-12H2.
What are the key properties of 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 321.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 59164706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).