[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

C27H24ClNO8 — CID 20501991

About [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 20501991) has the molecular formula C27H24ClNO8 and a molecular weight of 525.94 g/mol. Its IUPAC name is [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

• Compound Name: [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
• PubChem CID: 20501991
• Molecular Formula: C27H24ClNO8
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.12
• IUPAC Name: [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
• SMILES: CCOC(=O)CCOc1ccc(OC(=O)C(C)Oc2ccc(Oc3nc4ccc(Cl)cc4o3)cc2)cc1
• InChI: InChI=1S/C27H24ClNO8/c1-3-32-25(30)14-15-33-19-5-7-21(8-6-19)35-26(31)17(2)34-20-9-11-22(12-10-20)36-27-29-23-13-4-18(28)16-24(23)37-27/h4-13,16-17H,3,14-15H2,1-2H3
• InChIKey: JACZRFAVVKEOBO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 106.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?

The IUPAC name of [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 20501991) is [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

What is the SMILES notation for [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?

The canonical SMILES for [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is CCOC(=O)CCOc1ccc(OC(=O)C(C)Oc2ccc(Oc3nc4ccc(Cl)cc4o3)cc2)cc1.

What is the InChIKey of [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?

The InChIKey is JACZRFAVVKEOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO8/c1-3-32-25(30)14-15-33-19-5-7-21(8-6-19)35-26(31)17(2)34-20-9-11-22(12-10-20)36-27-29-23-13-4-18(28)16-24(23)37-27/h4-13,16-17H,3,14-15H2,1-2H3.

What are the key properties of [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?

[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 525.94 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 20501991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).