2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate

C25H35FO6S — CID 164525099

IUPAC2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate
SMILESCC(C)CC(C)C(C)(C)C(=O)OCCSCCOCCOc1cc(=O)oc2c(F)cccc12
InChIInChI=1S/C25H35FO6S/c1-17(2)15-18(3)25(4,5)24(28)31-12-14-33-13-11-29-9-10-30-21-16-22(27)32-23-19(21)7-6-8-20(23)26/h6-8,16-18H,9-15H2,1-5H3
InChIKeyLGYLPFDOMRKCRV-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.31
Rot. Bonds14

About 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate

2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate (PubChem CID 164525099) has the molecular formula C25H35FO6S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate.

Molecular Properties

Compound Name2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate
PubChem CID164525099
Molecular FormulaC25H35FO6S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate
SMILESCC(C)CC(C)C(C)(C)C(=O)OCCSCCOCCOc1cc(=O)oc2c(F)cccc12
InChIInChI=1S/C25H35FO6S/c1-17(2)15-18(3)25(4,5)24(28)31-12-14-33-13-11-29-9-10-30-21-16-22(27)32-23-19(21)7-6-8-20(23)26/h6-8,16-18H,9-15H2,1-5H3
InChIKeyLGYLPFDOMRKCRV-UHFFFAOYSA-N
XLogP5.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate?
The IUPAC name of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate (CID 164525099) is 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate.
What is the SMILES notation for 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate?
The canonical SMILES for 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate is CC(C)CC(C)C(C)(C)C(=O)OCCSCCOCCOc1cc(=O)oc2c(F)cccc12.
What is the InChIKey of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate?
The InChIKey is LGYLPFDOMRKCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO6S/c1-17(2)15-18(3)25(4,5)24(28)31-12-14-33-13-11-29-9-10-30-21-16-22(27)32-23-19(21)7-6-8-20(23)26/h6-8,16-18H,9-15H2,1-5H3.
What are the key properties of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate?
2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate has a molecular weight of 482.61 g/mol, XLogP of 5.31, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate is sourced from PubChem (CID 164525099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).