1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H23FN2O6 — CID 55529883

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)c2nc(-c3ccc(C)c(F)c3)no2)cc(OC)c1OC
InChIInChI=1S/C23H23FN2O6/c1-13-6-8-16(12-17(13)24)22-25-23(32-26-22)14(2)31-20(27)9-7-15-10-18(28-3)21(30-5)19(11-15)29-4/h6-12,14H,1-5H3/b9-7+
InChIKeyTVNSKJAVBOBPSZ-VQHVLOKHSA-N
MW442.44 g/mol
LogP4.53
Rot. Bonds8

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 55529883) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID55529883
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)c2nc(-c3ccc(C)c(F)c3)no2)cc(OC)c1OC
InChIInChI=1S/C23H23FN2O6/c1-13-6-8-16(12-17(13)24)22-25-23(32-26-22)14(2)31-20(27)9-7-15-10-18(28-3)21(30-5)19(11-15)29-4/h6-12,14H,1-5H3/b9-7+
InChIKeyTVNSKJAVBOBPSZ-VQHVLOKHSA-N
XLogP4.53
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563457
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 46824256
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
CID 55536989
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
CID 55561753
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 55529883) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)c2nc(-c3ccc(C)c(F)c3)no2)cc(OC)c1OC.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is TVNSKJAVBOBPSZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-13-6-8-16(12-17(13)24)22-25-23(32-26-22)14(2)31-20(27)9-7-15-10-18(28-3)21(30-5)19(11-15)29-4/h6-12,14H,1-5H3/b9-7+.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 442.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55529883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).