ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate

C18H16FN3O3 — CID 78793128

IUPACethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H16FN3O3/c1-2-24-18(23)13-5-9-15(10-6-13)20-11-16-21-22-17(25-16)12-3-7-14(19)8-4-12/h3-10,20H,2,11H2,1H3
InChIKeyUGUYBUMWACWFRT-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.66
Rot. Bonds6

About ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate

ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate (PubChem CID 78793128) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
PubChem CID78793128
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Nameethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H16FN3O3/c1-2-24-18(23)13-5-9-15(10-6-13)20-11-16-21-22-17(25-16)12-3-7-14(19)8-4-12/h3-10,20H,2,11H2,1H3
InChIKeyUGUYBUMWACWFRT-UHFFFAOYSA-N
XLogP3.66
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate with MolForge

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Related Compounds

propyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78822750
4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78792997
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
CID 78793132
methyl 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 110653204
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)aniline
CID 78795445
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]benzamide
CID 78793084
ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 110334685
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
CID 92707756
methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78822546
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
1,1-diethyl-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]urea
CID 110319164
2-ethyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 110319098

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate (CID 78793128) is ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
The InChIKey is UGUYBUMWACWFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-2-24-18(23)13-5-9-15(10-6-13)20-11-16-21-22-17(25-16)12-3-7-14(19)8-4-12/h3-10,20H,2,11H2,1H3.
What are the key properties of ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate?
ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate has a molecular weight of 341.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate is sourced from PubChem (CID 78793128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).