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

C23H21NO2 — CID 691934

IUPAC(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C23H21NO2/c1-2-15-24-22(25)20-18(16-9-5-3-6-10-16)13-14-19(21(20)23(24)26)17-11-7-4-8-12-17/h2-14,18-21H,1,15H2/t18-,19+,20-,21+
InChIKeyHFSDCGQZBRMPPA-FXELSEDVSA-N
MW343.43 g/mol
LogP3.91
Rot. Bonds4

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

(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 691934) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID691934
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C23H21NO2/c1-2-15-24-22(25)20-18(16-9-5-3-6-10-16)13-14-19(21(20)23(24)26)17-11-7-4-8-12-17/h2-14,18-21H,1,15H2/t18-,19+,20-,21+
InChIKeyHFSDCGQZBRMPPA-FXELSEDVSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.91
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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Related Compounds

(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7029646
2-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-enylazanium
CID 129430817
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aS,4R,7S,7aS)-2-(3-hydroxypropyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7031714
(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11905393
sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 54600111
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
3-phenyl-1-prop-2-enylquinoline-2,4-dione
CID 117066362
(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6593595
2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium
CID 124628669
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 691934) is (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HFSDCGQZBRMPPA-FXELSEDVSA-N. The full InChI is InChI=1S/C23H21NO2/c1-2-15-24-22(25)20-18(16-9-5-3-6-10-16)13-14-19(21(20)23(24)26)17-11-7-4-8-12-17/h2-14,18-21H,1,15H2/t18-,19+,20-,21+.
What are the key properties of (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 343.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 691934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).