ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate

C28H34FN3O5 — CID 59495633

IUPACethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2noc(-c3ccc(N4CCCCC4C)c(COC)c3)n2)cc1F
InChIInChI=1S/C28H34FN3O5/c1-4-35-26(33)9-7-15-36-25-13-11-20(17-23(25)29)27-30-28(37-31-27)21-10-12-24(22(16-21)18-34-3)32-14-6-5-8-19(32)2/h10-13,16-17,19H,4-9,14-15,18H2,1-3H3
InChIKeyUIFUNMLDPZOYIO-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.79
Rot. Bonds11

About ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate

ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate (PubChem CID 59495633) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
PubChem CID59495633
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Nameethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2noc(-c3ccc(N4CCCCC4C)c(COC)c3)n2)cc1F
InChIInChI=1S/C28H34FN3O5/c1-4-35-26(33)9-7-15-36-25-13-11-20(17-23(25)29)27-30-28(37-31-27)21-10-12-24(22(16-21)18-34-3)32-14-6-5-8-19(32)2/h10-13,16-17,19H,4-9,14-15,18H2,1-3H3
InChIKeyUIFUNMLDPZOYIO-UHFFFAOYSA-N
XLogP5.79
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate (CID 59495633) is ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2noc(-c3ccc(N4CCCCC4C)c(COC)c3)n2)cc1F.
What is the InChIKey of ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
The InChIKey is UIFUNMLDPZOYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-4-35-26(33)9-7-15-36-25-13-11-20(17-23(25)29)27-30-28(37-31-27)21-10-12-24(22(16-21)18-34-3)32-14-6-5-8-19(32)2/h10-13,16-17,19H,4-9,14-15,18H2,1-3H3.
What are the key properties of ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate has a molecular weight of 511.59 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate is sourced from PubChem (CID 59495633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).