7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal

C35H48F3NO8S — CID 162356724

IUPAC7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal
SMILESCC(CC(C)(C)C)C(C)(C)C=O.COCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1
InChIInChI=1S/C24H26F3NO7S.C11H22O/c1-30-6-7-31-10-12-36-13-11-32-8-9-33-22-15-21-18(16-28-22)14-20(23(29)34-21)17-2-4-19(5-3-17)35-24(25,26)27;1-9(7-10(2,3)4)11(5,6)8-12/h2-5,14-16H,6-13H2,1H3;8-9H,7H2,1-6H3
InChIKeyAKHRADBEXYQZGL-UHFFFAOYSA-N
MW699.83 g/mol
LogP7.83
Rot. Bonds18

About 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal

7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal (PubChem CID 162356724) has the molecular formula C35H48F3NO8S and a molecular weight of 699.83 g/mol. Its IUPAC name is 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal.

Molecular Properties

Compound Name7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal
PubChem CID162356724
Molecular FormulaC35H48F3NO8S
Molecular Weight699.83 g/mol
Exact Mass699.31
IUPAC Name7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal
SMILESCC(CC(C)(C)C)C(C)(C)C=O.COCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1
InChIInChI=1S/C24H26F3NO7S.C11H22O/c1-30-6-7-31-10-12-36-13-11-32-8-9-33-22-15-21-18(16-28-22)14-20(23(29)34-21)17-2-4-19(5-3-17)35-24(25,26)27;1-9(7-10(2,3)4)11(5,6)8-12/h2-5,14-16H,6-13H2,1H3;8-9H,7H2,1-6H3
InChIKeyAKHRADBEXYQZGL-UHFFFAOYSA-N
XLogP7.83
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal?
The IUPAC name of 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal (CID 162356724) is 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal.
What is the SMILES notation for 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal?
The canonical SMILES for 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal is CC(CC(C)(C)C)C(C)(C)C=O.COCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1.
What is the InChIKey of 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal?
The InChIKey is AKHRADBEXYQZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO7S.C11H22O/c1-30-6-7-31-10-12-36-13-11-32-8-9-33-22-15-21-18(16-28-22)14-20(23(29)34-21)17-2-4-19(5-3-17)35-24(25,26)27;1-9(7-10(2,3)4)11(5,6)8-12/h2-5,14-16H,6-13H2,1H3;8-9H,7H2,1-6H3.
What are the key properties of 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal?
7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal has a molecular weight of 699.83 g/mol, XLogP of 7.83, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethoxy]ethoxy]-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-2-one;2,2,3,5,5-pentamethylhexanal is sourced from PubChem (CID 162356724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).