(3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C28H23ClN2O5 — CID 59922223

About (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59922223) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 59922223
• Molecular Formula: C28H23ClN2O5
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.13
• IUPAC Name: (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCOc3ccc(Cl)cc3)C[C@H]2O)c2ccccc12
• InChI: InChI=1S/C28H23ClN2O5/c1-27-22(32)15-28(36-27,13-14-35-17-9-7-16(29)8-10-17)24-23(27)25(33)31(26(24)34)21-12-11-20(30-2)18-5-3-4-6-19(18)21/h3-12,22-24,32H,13-15H2,1H3/t22-,23-,24+,27?,28?/m1/s1
• InChIKey: JNOOCTYMOHWWDE-ZBYSZADTSA-N
• XLogP: 4.91
• TPSA: 80.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 59922223) is (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCOc3ccc(Cl)cc3)C[C@H]2O)c2ccccc12.

What is the InChIKey of (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is JNOOCTYMOHWWDE-ZBYSZADTSA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-27-22(32)15-28(36-27,13-14-35-17-9-7-16(29)8-10-17)24-23(27)25(33)31(26(24)34)21-12-11-20(30-2)18-5-3-4-6-19(18)21/h3-12,22-24,32H,13-15H2,1H3/t22-,23-,24+,27?,28?/m1/s1.

What are the key properties of (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

(3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 502.95 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,7aR)-7-[2-(4-chlorophenoxy)ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59922223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).