(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H25NO2 — CID 163181819

IUPAC(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)C=C[C@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C28H25NO2/c1-18-13-16-24(19(2)17-18)29-27(30)25-22(20-9-5-3-6-10-20)14-15-23(26(25)28(29)31)21-11-7-4-8-12-21/h3-17,22-23,25-26H,1-2H3/t22-,23+,25-,26+
InChIKeyZKCYYMMKCWZZJI-DXNCEWNXSA-N
MW407.51 g/mol
LogP5.55
Rot. Bonds3

About (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 163181819) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID163181819
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)C=C[C@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C28H25NO2/c1-18-13-16-24(19(2)17-18)29-27(30)25-22(20-9-5-3-6-10-20)14-15-23(26(25)28(29)31)21-11-7-4-8-12-21/h3-17,22-23,25-26H,1-2H3/t22-,23+,25-,26+
InChIKeyZKCYYMMKCWZZJI-DXNCEWNXSA-N
XLogP5.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.55
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,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 163181819) is (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)C=C[C@H]3c2ccccc2)c(C)c1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZKCYYMMKCWZZJI-DXNCEWNXSA-N. The full InChI is InChI=1S/C28H25NO2/c1-18-13-16-24(19(2)17-18)29-27(30)25-22(20-9-5-3-6-10-20)14-15-23(26(25)28(29)31)21-11-7-4-8-12-21/h3-17,22-23,25-26H,1-2H3/t22-,23+,25-,26+.
What are the key properties of (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 163181819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).