5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C30H23ClN2O4 — CID 4660928

About 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4660928) has the molecular formula C30H23ClN2O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4660928
• Molecular Formula: C30H23ClN2O4
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.13
• IUPAC Name: 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C30H23ClN2O4/c31-22-10-7-13-24(18-22)32-29(34)26-27(33(37-28(26)30(32)35)23-11-5-2-6-12-23)21-14-16-25(17-15-21)36-19-20-8-3-1-4-9-20/h1-18,26-28H,19H2
• InChIKey: GQBTWXTZAZMSLV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4660928) is 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is GQBTWXTZAZMSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O4/c31-22-10-7-13-24(18-22)32-29(34)26-27(33(37-28(26)30(32)35)23-11-5-2-6-12-23)21-14-16-25(17-15-21)36-19-20-8-3-1-4-9-20/h1-18,26-28H,19H2.

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

5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 510.98 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4660928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).