3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C29H28FN3O4 — CID 122196378

IUPAC3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCOc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1
InChIInChI=1S/C29H28FN3O4/c1-34-26-18-21(8-10-23(26)29-31-24-5-2-3-6-25(24)36-29)35-16-4-13-33-14-11-19(12-15-33)28-22-9-7-20(30)17-27(22)37-32-28/h2-3,5-10,17-19H,4,11-16H2,1H3
InChIKeyQLUKUUCJXHPADS-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.43
Rot. Bonds8

About 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196378) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196378
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCOc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1
InChIInChI=1S/C29H28FN3O4/c1-34-26-18-21(8-10-23(26)29-31-24-5-2-3-6-25(24)36-29)35-16-4-13-33-14-11-19(12-15-33)28-22-9-7-20(30)17-27(22)37-32-28/h2-3,5-10,17-19H,4,11-16H2,1H3
InChIKeyQLUKUUCJXHPADS-UHFFFAOYSA-N
XLogP6.43
TPSA73.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196378) is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1.
What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is QLUKUUCJXHPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-34-26-18-21(8-10-23(26)29-31-24-5-2-3-6-25(24)36-29)35-16-4-13-33-14-11-19(12-15-33)28-22-9-7-20(30)17-27(22)37-32-28/h2-3,5-10,17-19H,4,11-16H2,1H3.
What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 501.56 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).