4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile

C29H27N3O5 — CID 3695328

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

4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile (PubChem CID 3695328) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
• PubChem CID: 3695328
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
• SMILES: CCCOc1ccc(C2C3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC
• InChI: InChI=1S/C29H27N3O5/c1-3-16-36-23-15-12-20(17-24(23)35-4-2)26-25-27(37-32(26)22-8-6-5-7-9-22)29(34)31(28(25)33)21-13-10-19(18-30)11-14-21/h5-15,17,25-27H,3-4,16H2,1-2H3
• InChIKey: CZXINPNTHRBICH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 92.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
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-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The IUPAC name of 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile (CID 3695328) is 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile is CCCOc1ccc(C2C3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC.

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

The InChIKey is CZXINPNTHRBICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-3-16-36-23-15-12-20(17-24(23)35-4-2)26-25-27(37-32(26)22-8-6-5-7-9-22)29(34)31(28(25)33)21-13-10-19(18-30)11-14-21/h5-15,17,25-27H,3-4,16H2,1-2H3.

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

4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile has a molecular weight of 497.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile is sourced from PubChem (CID 3695328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).