[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate

C23H23NO6 — CID 24761318

IUPAC[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate
SMILESCOc1cc(-c2noc(C)c2/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C23H23NO6/c1-14-19(11-8-16-6-9-18(10-7-16)29-15(2)25)22(24-30-14)17-12-20(26-3)23(28-5)21(13-17)27-4/h6-13H,1-5H3/b11-8+
InChIKeyNPYTVLMVRYJVQZ-DHZHZOJOSA-N
MW409.44 g/mol
LogP4.77
Rot. Bonds7

About [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate

[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate (PubChem CID 24761318) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate
PubChem CID24761318
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate
SMILESCOc1cc(-c2noc(C)c2/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C23H23NO6/c1-14-19(11-8-16-6-9-18(10-7-16)29-15(2)25)22(24-30-14)17-12-20(26-3)23(28-5)21(13-17)27-4/h6-13H,1-5H3/b11-8+
InChIKeyNPYTVLMVRYJVQZ-DHZHZOJOSA-N
XLogP4.77
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate (CID 24761318) is [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate is COc1cc(-c2noc(C)c2/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate?
The InChIKey is NPYTVLMVRYJVQZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-19(11-8-16-6-9-18(10-7-16)29-15(2)25)22(24-30-14)17-12-20(26-3)23(28-5)21(13-17)27-4/h6-13H,1-5H3/b11-8+.
What are the key properties of [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate?
[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate has a molecular weight of 409.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 24761318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).