6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid

C26H21BrN2O7 — CID 100823684

About 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid

6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid (PubChem CID 100823684) has the molecular formula C26H21BrN2O7 and a molecular weight of 553.37 g/mol. Its IUPAC name is 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid
• PubChem CID: 100823684
• Molecular Formula: C26H21BrN2O7
• Molecular Weight: 553.37 g/mol
• Exact Mass: 552.05
• IUPAC Name: 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid
• SMILES: COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC
• InChI: InChI=1S/C26H21BrN2O7/c1-34-18-13-12-17(19(26(32)33)22(18)35-2)21-20-23(36-29(21)16-6-4-3-5-7-16)25(31)28(24(20)30)15-10-8-14(27)9-11-15/h3-13,20-21,23H,1-2H3,(H,32,33)/t20-,21+,23+/m0/s1
• InChIKey: YJAORXRYIKPBMF-QZNHQXDQSA-N
• XLogP: 4.22
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.37
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

The IUPAC name of 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid (CID 100823684) is 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid.

What is the SMILES notation for 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

The canonical SMILES for 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid is COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC.

What is the InChIKey of 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

The InChIKey is YJAORXRYIKPBMF-QZNHQXDQSA-N. The full InChI is InChI=1S/C26H21BrN2O7/c1-34-18-13-12-17(19(26(32)33)22(18)35-2)21-20-23(36-29(21)16-6-4-3-5-7-16)25(31)28(24(20)30)15-10-8-14(27)9-11-15/h3-13,20-21,23H,1-2H3,(H,32,33)/t20-,21+,23+/m0/s1.

What are the key properties of 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid has a molecular weight of 553.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 100823684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).