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

C20H17Cl2NO2 — CID 7298147

IUPAC(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO2/c21-17-9-7-14(11-18(17)22)23-19(24)15-8-6-13(10-16(15)20(23)25)12-4-2-1-3-5-12/h1-5,7,9,11,13,15-16H,6,8,10H2/t13-,15+,16-/m1/s1
InChIKeyCOXAAIGTNDLOER-VNQPRFMTSA-N
MW374.27 g/mol
LogP5.07
Rot. Bonds2

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

(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7298147) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7298147
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Name(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO2/c21-17-9-7-14(11-18(17)22)23-19(24)15-8-6-13(10-16(15)20(23)25)12-4-2-1-3-5-12/h1-5,7,9,11,13,15-16H,6,8,10H2/t13-,15+,16-/m1/s1
InChIKeyCOXAAIGTNDLOER-VNQPRFMTSA-N
XLogP5.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.07
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

(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
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,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92539798
(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
[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
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
(3aR,5R,7aR)-2-naphthalen-1-yl-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298164
(3aR,5S,7aR)-2-naphthalen-1-yl-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298165
(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124776307

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7298147) is (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is COXAAIGTNDLOER-VNQPRFMTSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c21-17-9-7-14(11-18(17)22)23-19(24)15-8-6-13(10-16(15)20(23)25)12-4-2-1-3-5-12/h1-5,7,9,11,13,15-16H,6,8,10H2/t13-,15+,16-/m1/s1.
What are the key properties of (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 374.27 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7298147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).