(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19ClN2O5 — CID 51575336

About (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51575336) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51575336
• Molecular Formula: C24H19ClN2O5
• Molecular Weight: 450.88 g/mol
• Exact Mass: 450.10
• IUPAC Name: (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C24H19ClN2O5/c1-31-19-13-14(7-12-18(19)28)21-20-22(32-27(21)17-10-8-15(25)9-11-17)24(30)26(23(20)29)16-5-3-2-4-6-16/h2-13,20-22,28H,1H3/t20-,21+,22+/m1/s1
• InChIKey: XNAWUXHNKFQZPE-FSSWDIPSSA-N
• XLogP: 4.11
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.88
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
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 (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51575336) is (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O.

What is the InChIKey of (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is XNAWUXHNKFQZPE-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-31-19-13-14(7-12-18(19)28)21-20-22(32-27(21)17-10-8-15(25)9-11-17)24(30)26(23(20)29)16-5-3-2-4-6-16/h2-13,20-22,28H,1H3/t20-,21+,22+/m1/s1.

What are the key properties of (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51575336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).