[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate

C26H22N2O7 — CID 2077923

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)C3c4ccccc4Oc4ccccc43)o2)cc(OC)c1OC
InChIInChI=1S/C26H22N2O7/c1-30-20-12-15(13-21(31-2)24(20)32-3)25-28-27-22(35-25)14-33-26(29)23-16-8-4-6-10-18(16)34-19-11-7-5-9-17(19)23/h4-13,23H,14H2,1-3H3
InChIKeyIPSXNGLFTBWXRT-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.74
Rot. Bonds7

About [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate (PubChem CID 2077923) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate
PubChem CID2077923
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)C3c4ccccc4Oc4ccccc43)o2)cc(OC)c1OC
InChIInChI=1S/C26H22N2O7/c1-30-20-12-15(13-21(31-2)24(20)32-3)25-28-27-22(35-25)14-33-26(29)23-16-8-4-6-10-18(16)34-19-11-7-5-9-17(19)23/h4-13,23H,14H2,1-3H3
InChIKeyIPSXNGLFTBWXRT-UHFFFAOYSA-N
XLogP4.74
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.74
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 9H-xanthene-9-carboxylate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate (CID 2077923) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate is COc1cc(-c2nnc(COC(=O)C3c4ccccc4Oc4ccccc43)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate?
The InChIKey is IPSXNGLFTBWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-30-20-12-15(13-21(31-2)24(20)32-3)25-28-27-22(35-25)14-33-26(29)23-16-8-4-6-10-18(16)34-19-11-7-5-9-17(19)23/h4-13,23H,14H2,1-3H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 9H-xanthene-9-carboxylate has a molecular weight of 474.47 g/mol, XLogP of 4.74, 7 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 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).