2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid

C25H22ClNO6 — CID 70460928

About 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid (PubChem CID 70460928) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid
• PubChem CID: 70460928
• Molecular Formula: C25H22ClNO6
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid
• SMILES: O=C(O)C(CCCOCc1ccccc1)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
• InChI: InChI=1S/C25H22ClNO6/c26-18-8-13-21-23(15-18)33-25(27-21)32-20-11-9-19(10-12-20)31-22(24(28)29)7-4-14-30-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,22H,4,7,14,16H2,(H,28,29)
• InChIKey: HPVRCQSHMUNQBS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid?

The IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid (CID 70460928) is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid.

What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid?

The canonical SMILES for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid is O=C(O)C(CCCOCc1ccccc1)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.

What is the InChIKey of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid?

The InChIKey is HPVRCQSHMUNQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6/c26-18-8-13-21-23(15-18)33-25(27-21)32-20-11-9-19(10-12-20)31-22(24(28)29)7-4-14-30-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,22H,4,7,14,16H2,(H,28,29).

What are the key properties of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid?

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid has a molecular weight of 467.91 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 70460928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).