[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate

C33H31F11O5S — CID 153306136

IUPAC[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C33H31F11O5S/c1-4-5-6-7-20-8-11-23(26(16-20)49-33(42,43)44)24-17-21-9-10-22(18-25(21)48-28(24)46)50-15-13-30(36,37)32(40,41)31(38,39)29(34,35)12-14-47-27(45)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3
InChIKeyNFUDEISXPZVRHY-UHFFFAOYSA-N
MW748.65 g/mol
LogP10.62
Rot. Bonds17

About [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate (PubChem CID 153306136) has the molecular formula C33H31F11O5S and a molecular weight of 748.65 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate
PubChem CID153306136
Molecular FormulaC33H31F11O5S
Molecular Weight748.65 g/mol
Exact Mass748.17
IUPAC Name[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C33H31F11O5S/c1-4-5-6-7-20-8-11-23(26(16-20)49-33(42,43)44)24-17-21-9-10-22(18-25(21)48-28(24)46)50-15-13-30(36,37)32(40,41)31(38,39)29(34,35)12-14-47-27(45)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3
InChIKeyNFUDEISXPZVRHY-UHFFFAOYSA-N
XLogP10.62
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.65
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate (CID 153306136) is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate?
The InChIKey is NFUDEISXPZVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F11O5S/c1-4-5-6-7-20-8-11-23(26(16-20)49-33(42,43)44)24-17-21-9-10-22(18-25(21)48-28(24)46)50-15-13-30(36,37)32(40,41)31(38,39)29(34,35)12-14-47-27(45)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3.
What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate?
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate has a molecular weight of 748.65 g/mol, XLogP of 10.62, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanyloctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153306136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).