(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H23NO4 — CID 11892042

IUPAC(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H](Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H23NO4/c1-15(21(25)16-7-3-2-4-8-16)28-18-13-11-17(12-14-18)24-22(26)19-9-5-6-10-20(19)23(24)27/h2-4,7-8,11-15,19-20H,5-6,9-10H2,1H3/t15-,19+,20+/m1/s1
InChIKeyRUSCUVQYCZBSJI-XPGWFJOJSA-N
MW377.44 g/mol
LogP4.02
Rot. Bonds5

About (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11892042) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11892042
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H](Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H23NO4/c1-15(21(25)16-7-3-2-4-8-16)28-18-13-11-17(12-14-18)24-22(26)19-9-5-6-10-20(19)23(24)27/h2-4,7-8,11-15,19-20H,5-6,9-10H2,1H3/t15-,19+,20+/m1/s1
InChIKeyRUSCUVQYCZBSJI-XPGWFJOJSA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
Amphotalide
CID 71806
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 4171474
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxy-2-methylphenyl)-
CID 10492042
N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
N-[3-(dimethylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 15993462
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
Phenacyl 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
CID 1739030

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11892042) is (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H](Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)C(=O)c1ccccc1.
What is the InChIKey of (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RUSCUVQYCZBSJI-XPGWFJOJSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15(21(25)16-7-3-2-4-8-16)28-18-13-11-17(12-14-18)24-22(26)19-9-5-6-10-20(19)23(24)27/h2-4,7-8,11-15,19-20H,5-6,9-10H2,1H3/t15-,19+,20+/m1/s1.
What are the key properties of (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 377.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11892042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).