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

C24H18Cl2N2O5 — CID 98360954

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

(3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360954) has the molecular formula C24H18Cl2N2O5 and a molecular weight of 485.32 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360954
• Molecular Formula: C24H18Cl2N2O5
• Molecular Weight: 485.32 g/mol
• Exact Mass: 484.06
• IUPAC Name: (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Cl)cc(Cl)c2O)C1=O
• InChI: InChI=1S/C24H18Cl2N2O5/c1-32-18-10-6-5-9-17(18)27-23(30)19-20(15-11-13(25)12-16(26)21(15)29)28(33-22(19)24(27)31)14-7-3-2-4-8-14/h2-12,19-20,22,29H,1H3/t19-,20+,22-/m1/s1
• InChIKey: YRJJLAGRSUMRBJ-RZUBCFFCSA-N
• XLogP: 4.76
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.32
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360954) is (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Cl)cc(Cl)c2O)C1=O.

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

The InChIKey is YRJJLAGRSUMRBJ-RZUBCFFCSA-N. The full InChI is InChI=1S/C24H18Cl2N2O5/c1-32-18-10-6-5-9-17(18)27-23(30)19-20(15-11-13(25)12-16(26)21(15)29)28(33-22(19)24(27)31)14-7-3-2-4-8-14/h2-12,19-20,22,29H,1H3/t19-,20+,22-/m1/s1.

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

(3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 485.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).