1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate

C22H18FN3O3 — CID 55562271

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)Cc3cccc4cccnc34)n2)cc1F
InChIInChI=1S/C22H18FN3O3/c1-13-8-9-17(11-18(13)23)21-25-22(29-26-21)14(2)28-19(27)12-16-6-3-5-15-7-4-10-24-20(15)16/h3-11,14H,12H2,1-2H3
InChIKeyPBYBCPRXGZWMHK-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.58
Rot. Bonds5

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate (PubChem CID 55562271) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate
PubChem CID55562271
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)Cc3cccc4cccnc34)n2)cc1F
InChIInChI=1S/C22H18FN3O3/c1-13-8-9-17(11-18(13)23)21-25-22(29-26-21)14(2)28-19(27)12-16-6-3-5-15-7-4-10-24-20(15)16/h3-11,14H,12H2,1-2H3
InChIKeyPBYBCPRXGZWMHK-UHFFFAOYSA-N
XLogP4.58
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate (CID 55562271) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate is Cc1ccc(-c2noc(C(C)OC(=O)Cc3cccc4cccnc34)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate?
The InChIKey is PBYBCPRXGZWMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-13-8-9-17(11-18(13)23)21-25-22(29-26-21)14(2)28-19(27)12-16-6-3-5-15-7-4-10-24-20(15)16/h3-11,14H,12H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate has a molecular weight of 391.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinolin-8-ylacetate is sourced from PubChem (CID 55562271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).