2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol

C21H19FN4O4 — CID 67215096

IUPAC2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol
SMILESCOc1cc(NCCO)c(F)cc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C21H19FN4O4/c1-12-18(19(26-30-12)13-6-4-3-5-7-13)21-25-24-20(29-21)14-10-15(22)16(23-8-9-27)11-17(14)28-2/h3-7,10-11,23,27H,8-9H2,1-2H3
InChIKeyZIIDGDSQCMBTAQ-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.92
Rot. Bonds7

About 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol

2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol (PubChem CID 67215096) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol
PubChem CID67215096
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol
SMILESCOc1cc(NCCO)c(F)cc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C21H19FN4O4/c1-12-18(19(26-30-12)13-6-4-3-5-7-13)21-25-24-20(29-21)14-10-15(22)16(23-8-9-27)11-17(14)28-2/h3-7,10-11,23,27H,8-9H2,1-2H3
InChIKeyZIIDGDSQCMBTAQ-UHFFFAOYSA-N
XLogP3.92
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol?
The IUPAC name of 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol (CID 67215096) is 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol?
The canonical SMILES for 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol is COc1cc(NCCO)c(F)cc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1.
What is the InChIKey of 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol?
The InChIKey is ZIIDGDSQCMBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-12-18(19(26-30-12)13-6-4-3-5-7-13)21-25-24-20(29-21)14-10-15(22)16(23-8-9-27)11-17(14)28-2/h3-7,10-11,23,27H,8-9H2,1-2H3.
What are the key properties of 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol?
2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol has a molecular weight of 410.41 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol is sourced from PubChem (CID 67215096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).