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

C20H17ClN2O4 — CID 8601130

IUPAC[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C20H17ClN2O4/c1-2-25-15-10-7-14(8-11-15)9-12-19(24)26-13-18-22-20(23-27-18)16-5-3-4-6-17(16)21/h3-12H,2,13H2,1H3/b12-9+
InChIKeyBNFFKHPCJFXFBC-FMIVXFBMSA-N
MW384.82 g/mol
LogP4.55
Rot. Bonds7

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

[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8601130) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8601130
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C20H17ClN2O4/c1-2-25-15-10-7-14(8-11-15)9-12-19(24)26-13-18-22-20(23-27-18)16-5-3-4-6-17(16)21/h3-12H,2,13H2,1H3/b12-9+
InChIKeyBNFFKHPCJFXFBC-FMIVXFBMSA-N
XLogP4.55
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.55
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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665468
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961818
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596084
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607117
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884730
[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
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517681
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8837627
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665460

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 8601130) is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2nc(-c3ccccc3Cl)no2)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is BNFFKHPCJFXFBC-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-2-25-15-10-7-14(8-11-15)9-12-19(24)26-13-18-22-20(23-27-18)16-5-3-4-6-17(16)21/h3-12H,2,13H2,1H3/b12-9+.
What are the key properties of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 384.82 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8601130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).