(3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C30H24Cl2N2O5 — CID 124770310

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

(3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124770310) has the molecular formula C30H24Cl2N2O5 and a molecular weight of 563.44 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124770310
• Molecular Formula: C30H24Cl2N2O5
• Molecular Weight: 563.44 g/mol
• Exact Mass: 562.11
• IUPAC Name: (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(-c5ccc(Cl)cc5Cl)o4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C30H24Cl2N2O5/c1-2-16-37-21-11-9-19(10-12-21)33-29(35)26-27(34(39-28(26)30(33)36)20-6-4-3-5-7-20)25-15-14-24(38-25)22-13-8-18(31)17-23(22)32/h3-15,17,26-28H,2,16H2,1H3/t26-,27-,28-/m1/s1
• InChIKey: ODEHUGNLBCBGRS-JCYYIGJDSA-N
• XLogP: 7.09
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.44
LogP ≤ 5	7.09
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-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124770310) is (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(-c5ccc(Cl)cc5Cl)o4)N(c4ccccc4)O[C@H]3C2=O)cc1.

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

The InChIKey is ODEHUGNLBCBGRS-JCYYIGJDSA-N. The full InChI is InChI=1S/C30H24Cl2N2O5/c1-2-16-37-21-11-9-19(10-12-21)33-29(35)26-27(34(39-28(26)30(33)36)20-6-4-3-5-7-20)25-15-14-24(38-25)22-13-8-18(31)17-23(22)32/h3-15,17,26-28H,2,16H2,1H3/t26-,27-,28-/m1/s1.

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

(3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 563.44 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124770310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).