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

C27H25BrN2O5 — CID 98182790

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

(3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98182790) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98182790
• Molecular Formula: C27H25BrN2O5
• Molecular Weight: 537.41 g/mol
• Exact Mass: 536.09
• IUPAC Name: (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-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](ON(c4ccccc4)[C@H]3c3ccc(OC)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C27H25BrN2O5/c1-3-15-34-20-12-10-18(11-13-20)29-26(31)23-24(17-9-14-22(33-2)21(28)16-17)30(35-25(23)27(29)32)19-7-5-4-6-8-19/h4-14,16,23-25H,3,15H2,1-2H3/t23-,24+,25+/m1/s1
• InChIKey: MENVRHRUVZKQLR-DSITVLBTSA-N
• XLogP: 5.30
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	5.30
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 (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98182790) is (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-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 (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-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](ON(c4ccccc4)[C@H]3c3ccc(OC)c(Br)c3)C2=O)cc1.

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

The InChIKey is MENVRHRUVZKQLR-DSITVLBTSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-3-15-34-20-12-10-18(11-13-20)29-26(31)23-24(17-9-14-22(33-2)21(28)16-17)30(35-25(23)27(29)32)19-7-5-4-6-8-19/h4-14,16,23-25H,3,15H2,1-2H3/t23-,24+,25+/m1/s1.

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

(3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 537.41 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98182790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).