[2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate

C29H25F9O5S — CID 153306081

IUPAC[2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)CSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C29H25F9O5S/c1-3-5-6-7-17-8-11-20(23(12-17)43-29(36,37)38)21-13-18-9-10-19(14-22(18)42-25(21)40)44-16-27(32,33)28(34,35)26(30,31)15-41-24(39)4-2/h4,8-14H,2-3,5-7,15-16H2,1H3
InChIKeyFGKRKZHPZQTQPI-UHFFFAOYSA-N
MW656.56 g/mol
LogP8.82
Rot. Bonds14

About [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate

[2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate (PubChem CID 153306081) has the molecular formula C29H25F9O5S and a molecular weight of 656.56 g/mol. Its IUPAC name is [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate
PubChem CID153306081
Molecular FormulaC29H25F9O5S
Molecular Weight656.56 g/mol
Exact Mass656.13
IUPAC Name[2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)CSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C29H25F9O5S/c1-3-5-6-7-17-8-11-20(23(12-17)43-29(36,37)38)21-13-18-9-10-19(14-22(18)42-25(21)40)44-16-27(32,33)28(34,35)26(30,31)15-41-24(39)4-2/h4,8-14H,2-3,5-7,15-16H2,1H3
InChIKeyFGKRKZHPZQTQPI-UHFFFAOYSA-N
XLogP8.82
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.56
LogP ≤ 58.82
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 [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate?
The IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate (CID 153306081) is [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate.
What is the SMILES notation for [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate?
The canonical SMILES for [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)CSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate?
The InChIKey is FGKRKZHPZQTQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F9O5S/c1-3-5-6-7-17-8-11-20(23(12-17)43-29(36,37)38)21-13-18-9-10-19(14-22(18)42-25(21)40)44-16-27(32,33)28(34,35)26(30,31)15-41-24(39)4-2/h4,8-14H,2-3,5-7,15-16H2,1H3.
What are the key properties of [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate?
[2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate has a molecular weight of 656.56 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4-hexafluoro-5-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylpentyl] prop-2-enoate is sourced from PubChem (CID 153306081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).