2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate

C34H44F3NO7S — CID 162356802

IUPAC2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C34H44F3NO7S/c1-23(21-32(2,3)4)33(5,6)31(41)44-14-13-43-16-18-46-17-15-42-12-11-38-22-28-24(20-29(38)39)19-26(30(40)45-28)25-9-7-8-10-27(25)34(35,36)37/h7-10,19-20,22-23H,11-18,21H2,1-6H3
InChIKeyDJKJIMASQAWASE-UHFFFAOYSA-N
MW667.79 g/mol
LogP7.05
Rot. Bonds16

About 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate

2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 162356802) has the molecular formula C34H44F3NO7S and a molecular weight of 667.79 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate
PubChem CID162356802
Molecular FormulaC34H44F3NO7S
Molecular Weight667.79 g/mol
Exact Mass667.28
IUPAC Name2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C34H44F3NO7S/c1-23(21-32(2,3)4)33(5,6)31(41)44-14-13-43-16-18-46-17-15-42-12-11-38-22-28-24(20-29(38)39)19-26(30(40)45-28)25-9-7-8-10-27(25)34(35,36)37/h7-10,19-20,22-23H,11-18,21H2,1-6H3
InChIKeyDJKJIMASQAWASE-UHFFFAOYSA-N
XLogP7.05
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate?
The IUPAC name of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate (CID 162356802) is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate.
What is the SMILES notation for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate?
The canonical SMILES for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O.
What is the InChIKey of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate?
The InChIKey is DJKJIMASQAWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3NO7S/c1-23(21-32(2,3)4)33(5,6)31(41)44-14-13-43-16-18-46-17-15-42-12-11-38-22-28-24(20-29(38)39)19-26(30(40)45-28)25-9-7-8-10-27(25)34(35,36)37/h7-10,19-20,22-23H,11-18,21H2,1-6H3.
What are the key properties of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate?
2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 667.79 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 162356802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).