[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate

C21H14ClN3O3 — CID 16608171

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H14ClN3O3/c22-17-9-6-16(7-10-17)21-24-18(28-25-21)13-27-19(26)11-8-15-4-1-3-14-5-2-12-23-20(14)15/h1-12H,13H2/b11-8+
InChIKeyWYEIOGJRVBLFOM-DHZHZOJOSA-N
MW391.81 g/mol
LogP4.69
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608171) has the molecular formula C21H14ClN3O3 and a molecular weight of 391.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608171
Molecular FormulaC21H14ClN3O3
Molecular Weight391.81 g/mol
Exact Mass391.07
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H14ClN3O3/c22-17-9-6-16(7-10-17)21-24-18(28-25-21)13-27-19(26)11-8-15-4-1-3-14-5-2-12-23-20(14)15/h1-12H,13H2/b11-8+
InChIKeyWYEIOGJRVBLFOM-DHZHZOJOSA-N
XLogP4.69
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8567018
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607117
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8514984
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517681
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665460
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607939
(5-phenyl-1,2-oxazol-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608229
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46516374
2-(3-chlorophenoxy)ethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617759
(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 18286779
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
CID 55739685

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 16608171) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is WYEIOGJRVBLFOM-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H14ClN3O3/c22-17-9-6-16(7-10-17)21-24-18(28-25-21)13-27-19(26)11-8-15-4-1-3-14-5-2-12-23-20(14)15/h1-12H,13H2/b11-8+.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 391.81 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).