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

C27H30F3NO7S — CID 168824246

IUPAC2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C27H30F3NO7S/c1-18(2)25(33)37-10-9-36-12-14-39-13-11-35-8-7-31-17-23-19(16-24(31)32)15-21(26(34)38-23)20-5-3-4-6-22(20)27(28,29)30/h3-6,15-18H,7-14H2,1-2H3
InChIKeyBUAMDFDABNCMPN-UHFFFAOYSA-N
MW569.60 g/mol
LogP4.61
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 2-methylpropanoate

2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylpropanoate (PubChem CID 168824246) has the molecular formula C27H30F3NO7S and a molecular weight of 569.60 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-methylpropanoate.

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-methylpropanoate
PubChem CID168824246
Molecular FormulaC27H30F3NO7S
Molecular Weight569.60 g/mol
Exact Mass569.17
IUPAC Name2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C27H30F3NO7S/c1-18(2)25(33)37-10-9-36-12-14-39-13-11-35-8-7-31-17-23-19(16-24(31)32)15-21(26(34)38-23)20-5-3-4-6-22(20)27(28,29)30/h3-6,15-18H,7-14H2,1-2H3
InChIKeyBUAMDFDABNCMPN-UHFFFAOYSA-N
XLogP4.61
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 54.61
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 2-methylpropanoate?
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-methylpropanoate (CID 168824246) is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylpropanoate.
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-methylpropanoate?
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-methylpropanoate is CC(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-methylpropanoate?
The InChIKey is BUAMDFDABNCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO7S/c1-18(2)25(33)37-10-9-36-12-14-39-13-11-35-8-7-31-17-23-19(16-24(31)32)15-21(26(34)38-23)20-5-3-4-6-22(20)27(28,29)30/h3-6,15-18H,7-14H2,1-2H3.
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-methylpropanoate?
2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylpropanoate has a molecular weight of 569.60 g/mol, XLogP of 4.61, 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 2-methylpropanoate is sourced from PubChem (CID 168824246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).