(3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C36H30N2O5 — CID 98693304

About (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98693304) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98693304
• Molecular Formula: C36H30N2O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.22
• IUPAC Name: (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H30N2O5/c1-2-41-31-22-26(20-21-30(31)42-23-24-12-5-3-6-13-24)33-32-34(43-38(33)27-16-7-4-8-17-27)36(40)37(35(32)39)29-19-11-15-25-14-9-10-18-28(25)29/h3-22,32-34H,2,23H2,1H3/t32-,33-,34-/m1/s1
• InChIKey: CXTVRUVNZZWPLP-CKOYEXALSA-N
• XLogP: 6.87
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98693304) is (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is CXTVRUVNZZWPLP-CKOYEXALSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-2-41-31-22-26(20-21-30(31)42-23-24-12-5-3-6-13-24)33-32-34(43-38(33)27-16-7-4-8-17-27)36(40)37(35(32)39)29-19-11-15-25-14-9-10-18-28(25)29/h3-22,32-34H,2,23H2,1H3/t32-,33-,34-/m1/s1.

What are the key properties of (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 570.65 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98693304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).