6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate

C28H35NO5 — CID 100970143

About 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 100970143) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 100970143
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-c2nc3ccc(OC[C@@H](C)CC)cc3o2)cc1
• InChI: InChI=1S/C28H35NO5/c1-5-21(4)19-33-24-14-15-25-26(18-24)34-27(29-25)22-10-12-23(13-11-22)31-16-8-6-7-9-17-32-28(30)20(2)3/h10-15,18,21H,2,5-9,16-17,19H2,1,3-4H3/t21-/m0/s1
• InChIKey: PHEAFAZIXHERRH-NRFANRHFSA-N
• XLogP: 6.98
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate (CID 100970143) is 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2nc3ccc(OC[C@@H](C)CC)cc3o2)cc1.

What is the InChIKey of 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is PHEAFAZIXHERRH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35NO5/c1-5-21(4)19-33-24-14-15-25-26(18-24)34-27(29-25)22-10-12-23(13-11-22)31-16-8-6-7-9-17-32-28(30)20(2)3/h10-15,18,21H,2,5-9,16-17,19H2,1,3-4H3/t21-/m0/s1.

What are the key properties of 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 465.59 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 100970143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).