ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate

C29H39N3O7 — CID 71110462

About ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate

ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 71110462) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate
• PubChem CID: 71110462
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate
• SMILES: CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)OCC)c1-c1cc(CNC(C)=O)no1
• InChI: InChI=1S/C29H39N3O7/c1-7-10-12-36-23-16-24(37-13-11-8-2)22(15-21(23)18(4)5)28-26(27(32-39-28)29(34)35-9-3)25-14-20(31-38-25)17-30-19(6)33/h14-16,18H,7-13,17H2,1-6H3,(H,30,33)
• InChIKey: NAAMFHBMKFUJEF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate (CID 71110462) is ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate is CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)OCC)c1-c1cc(CNC(C)=O)no1.

What is the InChIKey of ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate?

The InChIKey is NAAMFHBMKFUJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-7-10-12-36-23-16-24(37-13-11-8-2)22(15-21(23)18(4)5)28-26(27(32-39-28)29(34)35-9-3)25-14-20(31-38-25)17-30-19(6)33/h14-16,18H,7-13,17H2,1-6H3,(H,30,33).

What are the key properties of ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate?

ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 71110462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).