7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

C28H25F11O6S — CID 155262601

IUPAC7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(SCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C28H25F11O6S/c1-3-4-5-6-16-7-10-19(21(11-16)26(33,34)35)20-12-17-8-9-18(13-22(17)42-23(20)40)46-15-25(31,32)44-28(38,39)45-27(36,37)43-24(29,30)14-41-2/h7-13H,3-6,14-15H2,1-2H3
InChIKeyXDTYIMFEUIJRIN-UHFFFAOYSA-N
MW698.55 g/mol
LogP9.29
Rot. Bonds16

About 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 155262601) has the molecular formula C28H25F11O6S and a molecular weight of 698.55 g/mol. Its IUPAC name is 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID155262601
Molecular FormulaC28H25F11O6S
Molecular Weight698.55 g/mol
Exact Mass698.12
IUPAC Name7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(SCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C28H25F11O6S/c1-3-4-5-6-16-7-10-19(21(11-16)26(33,34)35)20-12-17-8-9-18(13-22(17)42-23(20)40)46-15-25(31,32)44-28(38,39)45-27(36,37)43-24(29,30)14-41-2/h7-13H,3-6,14-15H2,1-2H3
InChIKeyXDTYIMFEUIJRIN-UHFFFAOYSA-N
XLogP9.29
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.55
LogP ≤ 59.29
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (CID 155262601) is 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is CCCCCc1ccc(-c2cc3ccc(SCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC)cc3oc2=O)c(C(F)(F)F)c1.
What is the InChIKey of 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is XDTYIMFEUIJRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F11O6S/c1-3-4-5-6-16-7-10-19(21(11-16)26(33,34)35)20-12-17-8-9-18(13-22(17)42-23(20)40)46-15-25(31,32)44-28(38,39)45-27(36,37)43-24(29,30)14-41-2/h7-13H,3-6,14-15H2,1-2H3.
What are the key properties of 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 698.55 g/mol, XLogP of 9.29, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 155262601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).