(2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

C26H26FN3O3 — CID 67013286

About (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

(2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 67013286) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
• PubChem CID: 67013286
• Molecular Formula: C26H26FN3O3
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.20
• IUPAC Name: (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
• SMILES: O[C@H](COc1ccc(-c2onc3cc(F)ccc23)cc1)CN1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C26H26FN3O3/c27-20-8-11-24-25(16-20)28-33-26(24)19-6-9-23(10-7-19)32-18-22(31)17-29-12-14-30(15-13-29)21-4-2-1-3-5-21/h1-11,16,22,31H,12-15,17-18H2/t22-/m0/s1
• InChIKey: IIEDNOFVINUFSQ-QFIPXVFZSA-N
• XLogP: 4.20
• TPSA: 61.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 67013286) is (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is O[C@H](COc1ccc(-c2onc3cc(F)ccc23)cc1)CN1CCN(c2ccccc2)CC1.

What is the InChIKey of (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?

The InChIKey is IIEDNOFVINUFSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-20-8-11-24-25(16-20)28-33-26(24)19-6-9-23(10-7-19)32-18-22(31)17-29-12-14-30(15-13-29)21-4-2-1-3-5-21/h1-11,16,22,31H,12-15,17-18H2/t22-/m0/s1.

What are the key properties of (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?

(2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 447.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 67013286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).