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

C20H18INO2 — CID 19644855

IUPAC2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCC(c3ccccc3)CC2C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C20H18INO2/c21-15-7-9-16(10-8-15)22-19(23)17-11-6-14(12-18(17)20(22)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18H,6,11-12H2
InChIKeyITEPEACMGNNJKX-UHFFFAOYSA-N
MW431.27 g/mol
LogP4.36
Rot. Bonds2

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

2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 19644855) has the molecular formula C20H18INO2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID19644855
Molecular FormulaC20H18INO2
Molecular Weight431.27 g/mol
Exact Mass431.04
IUPAC Name2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCC(c3ccccc3)CC2C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C20H18INO2/c21-15-7-9-16(10-8-15)22-19(23)17-11-6-14(12-18(17)20(22)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18H,6,11-12H2
InChIKeyITEPEACMGNNJKX-UHFFFAOYSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92539798
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298147
2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732410
(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218120
2-(4-iodophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979615
propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19644834
(3aR,5R,7aR)-2-naphthalen-1-yl-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298164

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 19644855) is 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCC(c3ccccc3)CC2C(=O)N1c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ITEPEACMGNNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO2/c21-15-7-9-16(10-8-15)22-19(23)17-11-6-14(12-18(17)20(22)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18H,6,11-12H2.
What are the key properties of 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 431.27 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 19644855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).