(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C27H22ClNO2 — CID 100871134

IUPAC(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C27H22ClNO2/c1-27-23(19-11-6-3-7-12-19)16-15-22(18-9-4-2-5-10-18)24(27)25(30)29(26(27)31)21-14-8-13-20(28)17-21/h2-17,22-24H,1H3/t22-,23-,24+,27-/m1/s1
InChIKeyDHPABJAAWYDUQJ-CHQSNSNVSA-N
MW427.93 g/mol
LogP5.97
Rot. Bonds3

About (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 100871134) has the molecular formula C27H22ClNO2 and a molecular weight of 427.93 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID100871134
Molecular FormulaC27H22ClNO2
Molecular Weight427.93 g/mol
Exact Mass427.13
IUPAC Name(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C27H22ClNO2/c1-27-23(19-11-6-3-7-12-19)16-15-22(18-9-4-2-5-10-18)24(27)25(30)29(26(27)31)21-14-8-13-20(28)17-21/h2-17,22-24H,1H3/t22-,23-,24+,27-/m1/s1
InChIKeyDHPABJAAWYDUQJ-CHQSNSNVSA-N
XLogP5.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 100871134) is (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1.
What is the InChIKey of (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is DHPABJAAWYDUQJ-CHQSNSNVSA-N. The full InChI is InChI=1S/C27H22ClNO2/c1-27-23(19-11-6-3-7-12-19)16-15-22(18-9-4-2-5-10-18)24(27)25(30)29(26(27)31)21-14-8-13-20(28)17-21/h2-17,22-24H,1H3/t22-,23-,24+,27-/m1/s1.
What are the key properties of (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 427.93 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-2-(3-chlorophenyl)-7a-methyl-4,7-diphenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 100871134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).