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

C22H25FN2O4 — CID 70108579

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

1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 70108579) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol
• PubChem CID: 70108579
• Molecular Formula: C22H25FN2O4
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.18
• IUPAC Name: 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol
• SMILES: COCC1CCCN1CC(O)COc1ccc(-c2onc3cc(F)ccc23)cc1
• InChI: InChI=1S/C22H25FN2O4/c1-27-13-17-3-2-10-25(17)12-18(26)14-28-19-7-4-15(5-8-19)22-20-9-6-16(23)11-21(20)24-29-22/h4-9,11,17-18,26H,2-3,10,12-14H2,1H3
• InChIKey: HUIJOMBOCYLDLT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 67.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol (CID 70108579) is 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol.

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

The canonical SMILES for 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol is COCC1CCCN1CC(O)COc1ccc(-c2onc3cc(F)ccc23)cc1.

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

The InChIKey is HUIJOMBOCYLDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-27-13-17-3-2-10-25(17)12-18(26)14-28-19-7-4-15(5-8-19)22-20-9-6-16(23)11-21(20)24-29-22/h4-9,11,17-18,26H,2-3,10,12-14H2,1H3.

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

1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 400.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 70108579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).