(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H21NO3 — CID 821551

IUPAC(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C18H21NO3/c1-4-22-16-8-6-5-7-15(16)19-17(20)13-9-11(2)12(3)10-14(13)18(19)21/h5-8,13-14H,4,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyIQWYXBOVYBMVQM-ZIAGYGMSSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds3

About (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 821551) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID821551
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C18H21NO3/c1-4-22-16-8-6-5-7-15(16)19-17(20)13-9-11(2)12(3)10-14(13)18(19)21/h5-8,13-14H,4,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyIQWYXBOVYBMVQM-ZIAGYGMSSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2829203
(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985546
(2R,6S,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985544
(3R)-1-(2-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
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1-(2-ethoxyphenyl)-4-methylpyrrolidin-2-one
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1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110573444
1-(2-ethoxyphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 43844668
(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2-ethoxyphenyl)pyrrolidine-2,5-dione
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9-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713932
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 821551) is (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O.
What is the InChIKey of (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IQWYXBOVYBMVQM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-22-16-8-6-5-7-15(16)19-17(20)13-9-11(2)12(3)10-14(13)18(19)21/h5-8,13-14H,4,9-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 821551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).