[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate

C25H26F3NO6S — CID 87173516

IUPAC[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(OS(=O)(=O)C(F)(F)F)ccc3c1C2=O
InChIInChI=1S/C25H26F3NO6S/c1-5-29(6-2)11-12-33-15-7-9-17-19(13-15)24(3,4)23-21(22(17)30)18-10-8-16(14-20(18)34-23)35-36(31,32)25(26,27)28/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyNDJSGEGSJWBIEE-UHFFFAOYSA-N
MW525.55 g/mol
LogP5.25
Rot. Bonds8

About [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate

[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate (PubChem CID 87173516) has the molecular formula C25H26F3NO6S and a molecular weight of 525.55 g/mol. Its IUPAC name is [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate
PubChem CID87173516
Molecular FormulaC25H26F3NO6S
Molecular Weight525.55 g/mol
Exact Mass525.14
IUPAC Name[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(OS(=O)(=O)C(F)(F)F)ccc3c1C2=O
InChIInChI=1S/C25H26F3NO6S/c1-5-29(6-2)11-12-33-15-7-9-17-19(13-15)24(3,4)23-21(22(17)30)18-10-8-16(14-20(18)34-23)35-36(31,32)25(26,27)28/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyNDJSGEGSJWBIEE-UHFFFAOYSA-N
XLogP5.25
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate (CID 87173516) is [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate is CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(OS(=O)(=O)C(F)(F)F)ccc3c1C2=O.
What is the InChIKey of [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate?
The InChIKey is NDJSGEGSJWBIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO6S/c1-5-29(6-2)11-12-33-15-7-9-17-19(13-15)24(3,4)23-21(22(17)30)18-10-8-16(14-20(18)34-23)35-36(31,32)25(26,27)28/h7-10,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate?
[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate has a molecular weight of 525.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87173516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).