[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate

C20H19FN2O7 — CID 7887694

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(F)c1
InChIInChI=1S/C20H19FN2O7/c1-25-12-5-6-13(14(21)9-12)20(24)29-10-17-22-23-19(30-17)11-7-15(26-2)18(28-4)16(8-11)27-3/h5-9H,10H2,1-4H3
InChIKeyXRKKMUUJHDTNMD-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.27
Rot. Bonds8

About [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate (PubChem CID 7887694) has the molecular formula C20H19FN2O7 and a molecular weight of 418.38 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
PubChem CID7887694
Molecular FormulaC20H19FN2O7
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(F)c1
InChIInChI=1S/C20H19FN2O7/c1-25-12-5-6-13(14(21)9-12)20(24)29-10-17-22-23-19(30-17)11-7-15(26-2)18(28-4)16(8-11)27-3/h5-9H,10H2,1-4H3
InChIKeyXRKKMUUJHDTNMD-UHFFFAOYSA-N
XLogP3.27
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate (CID 7887694) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(F)c1.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate?
The InChIKey is XRKKMUUJHDTNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O7/c1-25-12-5-6-13(14(21)9-12)20(24)29-10-17-22-23-19(30-17)11-7-15(26-2)18(28-4)16(8-11)27-3/h5-9H,10H2,1-4H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate has a molecular weight of 418.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7887694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).