ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C28H26N2O7 — CID 51579042

About ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 51579042) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 51579042
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3OC)C2=O)cc1
• InChI: InChI=1S/C28H26N2O7/c1-4-36-28(33)17-10-12-18(13-11-17)29-26(31)23-24(21-15-14-20(34-2)16-22(21)35-3)30(37-25(23)27(29)32)19-8-6-5-7-9-19/h5-16,23-25H,4H2,1-3H3/t23-,24+,25+/m1/s1
• InChIKey: NYIWAIRPVICZMQ-DSITVLBTSA-N
• XLogP: 3.93
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 51579042) is ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3OC)C2=O)cc1.

What is the InChIKey of ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is NYIWAIRPVICZMQ-DSITVLBTSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-4-36-28(33)17-10-12-18(13-11-17)29-26(31)23-24(21-15-14-20(34-2)16-22(21)35-3)30(37-25(23)27(29)32)19-8-6-5-7-9-19/h5-16,23-25H,4H2,1-3H3/t23-,24+,25+/m1/s1.

What are the key properties of ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 502.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 51579042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).