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

C29H28N2O7 — CID 2023308

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

4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (PubChem CID 2023308) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
• PubChem CID: 2023308
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
• SMILES: CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC
• InChI: InChI=1S/C29H28N2O7/c1-3-16-37-22-15-12-19(17-23(22)36-4-2)25-24-26(38-31(25)21-8-6-5-7-9-21)28(33)30(27(24)32)20-13-10-18(11-14-20)29(34)35/h5-15,17,24-26H,3-4,16H2,1-2H3,(H,34,35)/t24-,25-,26+/m1/s1
• InChIKey: MFMQLAJBLUGMMX-CYXNTTPDSA-N
• XLogP: 4.62
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.62
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 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?

The IUPAC name of 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (CID 2023308) is 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

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

The canonical SMILES for 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC.

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

The InChIKey is MFMQLAJBLUGMMX-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-3-16-37-22-15-12-19(17-23(22)36-4-2)25-24-26(38-31(25)21-8-6-5-7-9-21)28(33)30(27(24)32)20-13-10-18(11-14-20)29(34)35/h5-15,17,24-26H,3-4,16H2,1-2H3,(H,34,35)/t24-,25-,26+/m1/s1.

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

4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid has a molecular weight of 516.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is sourced from PubChem (CID 2023308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).