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

C30H30FN3O3 — CID 122196384

IUPAC3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C30H30FN3O3/c31-23-9-12-25-28(20-23)37-33-30(25)22-14-17-34(18-15-22)16-3-19-35-24-10-6-21(7-11-24)8-13-29-32-26-4-1-2-5-27(26)36-29/h1-2,4-7,9-12,20,22H,3,8,13-19H2
InChIKeyJZZWBHDXYLOBGC-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.54
Rot. Bonds9

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

3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196384) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196384
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C30H30FN3O3/c31-23-9-12-25-28(20-23)37-33-30(25)22-14-17-34(18-15-22)16-3-19-35-24-10-6-21(7-11-24)8-13-29-32-26-4-1-2-5-27(26)36-29/h1-2,4-7,9-12,20,22H,3,8,13-19H2
InChIKeyJZZWBHDXYLOBGC-UHFFFAOYSA-N
XLogP6.54
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196384) is 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is JZZWBHDXYLOBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c31-23-9-12-25-28(20-23)37-33-30(25)22-14-17-34(18-15-22)16-3-19-35-24-10-6-21(7-11-24)8-13-29-32-26-4-1-2-5-27(26)36-29/h1-2,4-7,9-12,20,22H,3,8,13-19H2.
What are the key properties of 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 499.59 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-[2-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).