ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate

C32H36N2O5 — CID 139845756

About ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate (PubChem CID 139845756) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate
• PubChem CID: 139845756
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate
• SMILES: CCOC(=O)/C(=C/c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
• InChI: InChI=1S/C32H36N2O5/c1-3-37-32(36)27(18-30(35)34-19-25-11-7-8-12-26(25)20-34)17-23-13-15-28(16-14-23)38-21-29-22(2)39-31(33-29)24-9-5-4-6-10-24/h4-6,9-10,13-17,25-26H,3,7-8,11-12,18-21H2,1-2H3/b27-17+/t25-,26+
• InChIKey: LJKNTBIORWGWKK-NGGAPEAQSA-N
• XLogP: 6.21
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate?

The IUPAC name of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate (CID 139845756) is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate.

What is the SMILES notation for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate?

The canonical SMILES for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate is CCOC(=O)/C(=C/c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1.

What is the InChIKey of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate?

The InChIKey is LJKNTBIORWGWKK-NGGAPEAQSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-3-37-32(36)27(18-30(35)34-19-25-11-7-8-12-26(25)20-34)17-23-13-15-28(16-14-23)38-21-29-22(2)39-31(33-29)24-9-5-4-6-10-24/h4-6,9-10,13-17,25-26H,3,7-8,11-12,18-21H2,1-2H3/b27-17+/t25-,26+.

What are the key properties of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate?

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate has a molecular weight of 528.65 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate is sourced from PubChem (CID 139845756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).