(4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione

C28H21NO3 — CID 134949809

IUPAC(4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione
SMILESO=C1[C@@H]2[C@H](c3ccccc3)c3cc(-c4ccccc4)oc3C[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C28H21NO3/c30-27-22-17-24-21(16-23(32-24)18-10-4-1-5-11-18)25(19-12-6-2-7-13-19)26(22)28(31)29(27)20-14-8-3-9-15-20/h1-16,22,25-26H,17H2/t22-,25+,26-/m0/s1
InChIKeySWXJJNWHYVUBAV-DFCKQENNSA-N
MW419.48 g/mol
LogP5.44
Rot. Bonds3

About (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione

(4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione (PubChem CID 134949809) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione.

Molecular Properties

Compound Name(4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione
PubChem CID134949809
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name(4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione
SMILESO=C1[C@@H]2[C@H](c3ccccc3)c3cc(-c4ccccc4)oc3C[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C28H21NO3/c30-27-22-17-24-21(16-23(32-24)18-10-4-1-5-11-18)25(19-12-6-2-7-13-19)26(22)28(31)29(27)20-14-8-3-9-15-20/h1-16,22,25-26H,17H2/t22-,25+,26-/m0/s1
InChIKeySWXJJNWHYVUBAV-DFCKQENNSA-N
XLogP5.44
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione with MolForge

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Related Compounds

1-[(6-Methyl-1-benzofuran-3-yl)acetyl]indoline
CID 2080542
1-(Naphtho[2,1-b]furan-1-ylacetyl)indoline
CID 933045
2-(2-Methyl-3-phenylphenyl)-5-phenylmethoxyisoindole-1,3-dione
CID 156771382
2-(2-Methyl-3-phenylphenyl)-5-[(4-propan-2-ylphenyl)methoxy]isoindole-1,3-dione
CID 156771389
2-(4-Methoxyphenyl)-5-[2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1514074
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2641795
2-(4-Benzoylphenyl)-7-fluoro-4,4-dimethylchromeno[3,4-e]isoindole-1,3-dione
CID 49788436
2-(4-Benzoylphenyl)-4,4-dimethylchromeno[3,4-e]isoindole-1,3-dione
CID 49788437
2-[5-[(3-Cyanophenyl)methoxy]-1,3-dioxoisoindol-2-yl]-6-phenylbenzonitrile
CID 172463970
2-[5-[(4-Cyanophenyl)methoxy]-1,3-dioxoisoindol-2-yl]-6-phenylbenzonitrile
CID 172466617
(1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217034
bis-N-(4-hydroxyphenyl)-4,4'-oxydiphthalimide
CID 11785175

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione?
The IUPAC name of (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione (CID 134949809) is (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione.
What is the SMILES notation for (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione?
The canonical SMILES for (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione is O=C1[C@@H]2[C@H](c3ccccc3)c3cc(-c4ccccc4)oc3C[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione?
The InChIKey is SWXJJNWHYVUBAV-DFCKQENNSA-N. The full InChI is InChI=1S/C28H21NO3/c30-27-22-17-24-21(16-23(32-24)18-10-4-1-5-11-18)25(19-12-6-2-7-13-19)26(22)28(31)29(27)20-14-8-3-9-15-20/h1-16,22,25-26H,17H2/t22-,25+,26-/m0/s1.
What are the key properties of (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione?
(4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione has a molecular weight of 419.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aS)-2,4,6-triphenyl-4,4a,7a,8-tetrahydrofuro[3,2-f]isoindole-5,7-dione is sourced from PubChem (CID 134949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).