1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone

C25H29FN2O4 — CID 10026262

IUPAC1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C25H29FN2O4/c1-3-30-24-15-19(17(2)29)5-8-22(24)31-14-4-11-28-12-9-18(10-13-28)25-21-7-6-20(26)16-23(21)32-27-25/h5-8,15-16,18H,3-4,9-14H2,1-2H3
InChIKeyASPBVUBBCSOPSY-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.22
Rot. Bonds9

About 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone

1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 10026262) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
PubChem CID10026262
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C25H29FN2O4/c1-3-30-24-15-19(17(2)29)5-8-22(24)31-14-4-11-28-12-9-18(10-13-28)25-21-7-6-20(26)16-23(21)32-27-25/h5-8,15-16,18H,3-4,9-14H2,1-2H3
InChIKeyASPBVUBBCSOPSY-UHFFFAOYSA-N
XLogP5.22
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.22
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 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (CID 10026262) is 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is CCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is ASPBVUBBCSOPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-3-30-24-15-19(17(2)29)5-8-22(24)31-14-4-11-28-12-9-18(10-13-28)25-21-7-6-20(26)16-23(21)32-27-25/h5-8,15-16,18H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 440.52 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 10026262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).