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

C29H22BrN3O7 — CID 100832288

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

(3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100832288) has the molecular formula C29H22BrN3O7 and a molecular weight of 604.41 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100832288
• Molecular Formula: C29H22BrN3O7
• Molecular Weight: 604.41 g/mol
• Exact Mass: 603.06
• IUPAC Name: (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-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]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O
• InChI: InChI=1S/C29H22BrN3O7/c1-2-39-23-14-17(13-21(30)26(23)34)25-24-27(40-32(25)18-9-6-10-19(15-18)33(37)38)29(36)31(28(24)35)22-12-5-8-16-7-3-4-11-20(16)22/h3-15,24-25,27,34H,2H2,1H3/t24-,25+,27+/m0/s1
• InChIKey: GRKVKYDAHGSZLD-ZWEKWIFMSA-N
• XLogP: 5.67
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100832288) is (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-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]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O.

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

The InChIKey is GRKVKYDAHGSZLD-ZWEKWIFMSA-N. The full InChI is InChI=1S/C29H22BrN3O7/c1-2-39-23-14-17(13-21(30)26(23)34)25-24-27(40-32(25)18-9-6-10-19(15-18)33(37)38)29(36)31(28(24)35)22-12-5-8-16-7-3-4-11-20(16)22/h3-15,24-25,27,34H,2H2,1H3/t24-,25+,27+/m0/s1.

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

(3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 604.41 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100832288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).