(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H18ClNO2 — CID 100807704

IUPAC(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/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/t14-,17-,18+/m1/s1
InChIKeyZHROHXUSNRXPSJ-OLMNPRSZSA-N
MW339.82 g/mol
LogP4.41
Rot. Bonds2

About (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 100807704) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID100807704
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/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/t14-,17-,18+/m1/s1
InChIKeyZHROHXUSNRXPSJ-OLMNPRSZSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298147
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
(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,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
(3aR,5R,7aS)-2-(4-chlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218094
propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19644834
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 100807704) is (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZHROHXUSNRXPSJ-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H18ClNO2/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/t14-,17-,18+/m1/s1.
What are the key properties of (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 339.82 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 100807704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).