diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate

C29H34N2O7 — CID 71204359

About diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate (PubChem CID 71204359) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
• PubChem CID: 71204359
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
• SMILES: CCCc1nc(-c2ccc(Oc3ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc3)cc2)co1
• InChI: InChI=1S/C29H34N2O7/c1-5-8-26-30-25(19-37-26)22-11-15-24(16-12-22)38-23-13-9-21(10-14-23)17-18-29(31-20(4)32,27(33)35-6-2)28(34)36-7-3/h9-16,19H,5-8,17-18H2,1-4H3,(H,31,32)
• InChIKey: SLUAZUTWCSGYQG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 116.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate?

The IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate (CID 71204359) is diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate.

What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate?

The canonical SMILES for diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate is CCCc1nc(-c2ccc(Oc3ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc3)cc2)co1.

What is the InChIKey of diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate?

The InChIKey is SLUAZUTWCSGYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-5-8-26-30-25(19-37-26)22-11-15-24(16-12-22)38-23-13-9-21(10-14-23)17-18-29(31-20(4)32,27(33)35-6-2)28(34)36-7-3/h9-16,19H,5-8,17-18H2,1-4H3,(H,31,32).

What are the key properties of diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate?

diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate has a molecular weight of 522.60 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate is sourced from PubChem (CID 71204359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).