[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C20H17ClN2O5 — CID 8665468

IUPAC[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2nc(-c3ccccc3Cl)no2)cc(OC)c1
InChIInChI=1S/C20H17ClN2O5/c1-25-14-9-13(10-15(11-14)26-2)7-8-19(24)27-12-18-22-20(23-28-18)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3/b8-7+
InChIKeyFZDWRJYKUPMDJN-BQYQJAHWSA-N
MW400.82 g/mol
LogP4.16
Rot. Bonds7

About [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665468) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665468
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2nc(-c3ccccc3Cl)no2)cc(OC)c1
InChIInChI=1S/C20H17ClN2O5/c1-25-14-9-13(10-15(11-14)26-2)7-8-19(24)27-12-18-22-20(23-28-18)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3/b8-7+
InChIKeyFZDWRJYKUPMDJN-BQYQJAHWSA-N
XLogP4.16
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665460
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601130
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596084
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8837627
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-methylbenzamide
CID 50874671
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 32765448
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622554
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384943
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665468) is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2nc(-c3ccccc3Cl)no2)cc(OC)c1.
What is the InChIKey of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FZDWRJYKUPMDJN-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-25-14-9-13(10-15(11-14)26-2)7-8-19(24)27-12-18-22-20(23-28-18)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3/b8-7+.
What are the key properties of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 400.82 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).