5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol

C24H29FN2O5 — CID 66847210

IUPAC5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol
SMILESCOCc1cc(CO)c(O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O5/c1-30-15-18-11-17(14-28)21(29)13-22(18)31-10-2-7-27-8-5-16(6-9-27)24-20-4-3-19(25)12-23(20)32-26-24/h3-4,11-13,16,28-29H,2,5-10,14-15H2,1H3
InChIKeyCUKYAGZHXWQACN-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.96
Rot. Bonds9

About 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol

5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol (PubChem CID 66847210) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol.

Molecular Properties

Compound Name5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol
PubChem CID66847210
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol
SMILESCOCc1cc(CO)c(O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O5/c1-30-15-18-11-17(14-28)21(29)13-22(18)31-10-2-7-27-8-5-16(6-9-27)24-20-4-3-19(25)12-23(20)32-26-24/h3-4,11-13,16,28-29H,2,5-10,14-15H2,1H3
InChIKeyCUKYAGZHXWQACN-UHFFFAOYSA-N
XLogP3.96
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
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 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol?
The IUPAC name of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol (CID 66847210) is 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol.
What is the SMILES notation for 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol?
The canonical SMILES for 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol is COCc1cc(CO)c(O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol?
The InChIKey is CUKYAGZHXWQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-30-15-18-11-17(14-28)21(29)13-22(18)31-10-2-7-27-8-5-16(6-9-27)24-20-4-3-19(25)12-23(20)32-26-24/h3-4,11-13,16,28-29H,2,5-10,14-15H2,1H3.
What are the key properties of 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol?
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol has a molecular weight of 444.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol is sourced from PubChem (CID 66847210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).