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

C26H28F3NO7S — CID 168824194

IUPAC2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C26H28F3NO7S/c1-2-24(32)36-10-9-35-12-14-38-13-11-34-8-7-30-17-22-18(16-23(30)31)15-20(25(33)37-22)19-5-3-4-6-21(19)26(27,28)29/h3-6,15-17H,2,7-14H2,1H3
InChIKeyOKUNUDYKRBEOEV-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.36
Rot. Bonds14

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

2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl propanoate (PubChem CID 168824194) has the molecular formula C26H28F3NO7S and a molecular weight of 555.57 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 propanoate.

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 propanoate
PubChem CID168824194
Molecular FormulaC26H28F3NO7S
Molecular Weight555.57 g/mol
Exact Mass555.15
IUPAC Name2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C26H28F3NO7S/c1-2-24(32)36-10-9-35-12-14-38-13-11-34-8-7-30-17-22-18(16-23(30)31)15-20(25(33)37-22)19-5-3-4-6-21(19)26(27,28)29/h3-6,15-17H,2,7-14H2,1H3
InChIKeyOKUNUDYKRBEOEV-UHFFFAOYSA-N
XLogP4.36
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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 propanoate?
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 propanoate (CID 168824194) is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl propanoate.
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 propanoate?
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 propanoate is CCC(=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 propanoate?
The InChIKey is OKUNUDYKRBEOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO7S/c1-2-24(32)36-10-9-35-12-14-38-13-11-34-8-7-30-17-22-18(16-23(30)31)15-20(25(33)37-22)19-5-3-4-6-21(19)26(27,28)29/h3-6,15-17H,2,7-14H2,1H3.
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 propanoate?
2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl propanoate has a molecular weight of 555.57 g/mol, XLogP of 4.36, 14 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 propanoate is sourced from PubChem (CID 168824194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).