acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole

C20H17FN2O — CID 142315985

IUPACacetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESC#C.Cc1cccc(Cc2nnc(/C=C/c3ccc(F)cc3)o2)c1
InChIInChI=1S/C18H15FN2O.C2H2/c1-13-3-2-4-15(11-13)12-18-21-20-17(22-18)10-7-14-5-8-16(19)9-6-14;1-2/h2-11H,12H2,1H3;1-2H/b10-7+;
InChIKeyKVZQOIBLEYOIAO-HCUGZAAXSA-N
MW320.37 g/mol
LogP4.53
Rot. Bonds4

About acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole

acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 142315985) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameacetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
PubChem CID142315985
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Nameacetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESC#C.Cc1cccc(Cc2nnc(/C=C/c3ccc(F)cc3)o2)c1
InChIInChI=1S/C18H15FN2O.C2H2/c1-13-3-2-4-15(11-13)12-18-21-20-17(22-18)10-7-14-5-8-16(19)9-6-14;1-2/h2-11H,12H2,1H3;1-2H/b10-7+;
InChIKeyKVZQOIBLEYOIAO-HCUGZAAXSA-N
XLogP4.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-methylphenyl)sulfanyl-1,3,4-oxadiazole
CID 141479178
2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 142316119
1-fluoro-4-[2-(3-methylphenyl)ethenyl]benzene
CID 91179639
2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
CID 146324566
2-[2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole
CID 142315972
2-[(3-bromophenyl)methyl]-5-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3,4-oxadiazole
CID 146324608
2-methyl-N-[[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62388568
2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole
CID 142315785
(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252939
2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 62856536
3-methyl-4-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-2-amine
CID 67601426
2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole
CID 142316176

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole (CID 142315985) is acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole is C#C.Cc1cccc(Cc2nnc(/C=C/c3ccc(F)cc3)o2)c1.
What is the InChIKey of acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is KVZQOIBLEYOIAO-HCUGZAAXSA-N. The full InChI is InChI=1S/C18H15FN2O.C2H2/c1-13-3-2-4-15(11-13)12-18-21-20-17(22-18)10-7-14-5-8-16(19)9-6-14;1-2/h2-11H,12H2,1H3;1-2H/b10-7+;.
What are the key properties of acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 320.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142315985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).