[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate

C26H22F6O5 — CID 153306096

IUPAC[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C26H22F6O5/c1-4-16-7-5-6-8-19(16)20-11-17-9-10-18(12-21(17)37-23(20)34)35-13-24(27,28)26(31,32)25(29,30)14-36-22(33)15(2)3/h5-12H,2,4,13-14H2,1,3H3
InChIKeyWLZKITKFGAMVDW-UHFFFAOYSA-N
MW528.45 g/mol
LogP6.43
Rot. Bonds10

About [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate

[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (PubChem CID 153306096) has the molecular formula C26H22F6O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
PubChem CID153306096
Molecular FormulaC26H22F6O5
Molecular Weight528.45 g/mol
Exact Mass528.14
IUPAC Name[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C26H22F6O5/c1-4-16-7-5-6-8-19(16)20-11-17-9-10-18(12-21(17)37-23(20)34)35-13-24(27,28)26(31,32)25(29,30)14-36-22(33)15(2)3/h5-12H,2,4,13-14H2,1,3H3
InChIKeyWLZKITKFGAMVDW-UHFFFAOYSA-N
XLogP6.43
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (CID 153306096) is [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1.
What is the InChIKey of [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
The InChIKey is WLZKITKFGAMVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O5/c1-4-16-7-5-6-8-19(16)20-11-17-9-10-18(12-21(17)37-23(20)34)35-13-24(27,28)26(31,32)25(29,30)14-36-22(33)15(2)3/h5-12H,2,4,13-14H2,1,3H3.
What are the key properties of [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate has a molecular weight of 528.45 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153306096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).