(3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C29H23BrN2O5 — CID 6556408

About (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6556408) has the molecular formula C29H23BrN2O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6556408
• Molecular Formula: C29H23BrN2O5
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.08
• IUPAC Name: (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C29H23BrN2O5/c1-2-36-23-16-18(15-21(30)26(23)33)25-24-27(37-32(25)19-11-4-3-5-12-19)29(35)31(28(24)34)22-14-8-10-17-9-6-7-13-20(17)22/h3-16,24-25,27,33H,2H2,1H3/t24-,25-,27+/m1/s1
• InChIKey: PQLZDCCKGXSGDY-SLQPCKNISA-N
• XLogP: 5.76
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	5.76
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 (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6556408) is (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O.

What is the InChIKey of (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PQLZDCCKGXSGDY-SLQPCKNISA-N. The full InChI is InChI=1S/C29H23BrN2O5/c1-2-36-23-16-18(15-21(30)26(23)33)25-24-27(37-32(25)19-11-4-3-5-12-19)29(35)31(28(24)34)22-14-8-10-17-9-6-7-13-20(17)22/h3-16,24-25,27,33H,2H2,1H3/t24-,25-,27+/m1/s1.

What are the key properties of (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 559.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6556408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).