(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C22H20N2O6 — CID 51428254

IUPAC(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(C)c(Oc2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H20N2O6/c1-11-3-4-12(2)18(7-11)29-15-9-13(8-14(10-15)24(27)28)23-21(25)19-16-5-6-17(30-16)20(19)22(23)26/h3-4,7-10,16-17,19-20H,5-6H2,1-2H3/t16-,17+,19-,20+
InChIKeyCZYFRFJXXXEKSW-TZRIAGMCSA-N
MW408.41 g/mol
LogP3.67
Rot. Bonds4

About (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51428254) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51428254
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(C)c(Oc2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H20N2O6/c1-11-3-4-12(2)18(7-11)29-15-9-13(8-14(10-15)24(27)28)23-21(25)19-16-5-6-17(30-16)20(19)22(23)26/h3-4,7-10,16-17,19-20H,5-6H2,1-2H3/t16-,17+,19-,20+
InChIKeyCZYFRFJXXXEKSW-TZRIAGMCSA-N
XLogP3.67
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51428254) is (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(C)c(Oc2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CZYFRFJXXXEKSW-TZRIAGMCSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-11-3-4-12(2)18(7-11)29-15-9-13(8-14(10-15)24(27)28)23-21(25)19-16-5-6-17(30-16)20(19)22(23)26/h3-4,7-10,16-17,19-20H,5-6H2,1-2H3/t16-,17+,19-,20+.
What are the key properties of (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 408.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 51428254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).