2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H21NO3 — CID 2856716

IUPAC2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO
InChIInChI=1S/C22H21NO3/c24-14-13-23-21(25)19-17(15-7-3-1-4-8-15)11-12-18(20(19)22(23)26)16-9-5-2-6-10-16/h1-12,17-20,24H,13-14H2
InChIKeyIYVPCEMKZSCRNM-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.72
Rot. Bonds4

About 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2856716) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2856716
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO
InChIInChI=1S/C22H21NO3/c24-14-13-23-21(25)19-17(15-7-3-1-4-8-15)11-12-18(20(19)22(23)26)16-9-5-2-6-10-16/h1-12,17-20,24H,13-14H2
InChIKeyIYVPCEMKZSCRNM-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 4388725
3-(4-Methylbenzyl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2942279
8-(diphenylmethylene)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3524533
N-(2-hydroxyethyl)-N-methyl-2,2-diphenylacetamide
CID 921388
N-(2-hydroxyethyl)-2,2-diphenyl-N-(propan-2-yl)acetamide
CID 659521
N-ethyl-N-(2-hydroxyethyl)-2,2-diphenylacetamide
CID 921277
2-(3-hydroxypropyl)-4,7-diphenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2900744
2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2902740
1-Cyclohexyl-3-(3-methylbenzyl)-2,5-pyrrolidinedione
CID 2972321
3-(4-Phenylcyclohexyl)-1-pyrrolidin-1-ylpropan-1-one
CID 155568969
1-Benzyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2849902
1'-(2-((2-Hydroxyethyl)(methyl)amino)ethyl)-3,4-dihydro-2H-spiro(naphthalene-1,3'-pyrrolidine)-2',5'-dione
CID 205129

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2856716) is 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IYVPCEMKZSCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-14-13-23-21(25)19-17(15-7-3-1-4-8-15)11-12-18(20(19)22(23)26)16-9-5-2-6-10-16/h1-12,17-20,24H,13-14H2.
What are the key properties of 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 347.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2856716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).