[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate

C33H38F6O5 — CID 155262467

IUPAC[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
SMILESCCc1ccccc1-c1cc2ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)C)C(C)(C)C)cc2oc1=O
InChIInChI=1S/C33H38F6O5/c1-8-21-11-9-10-12-24(21)25-15-22-13-14-23(16-26(22)44-27(25)40)42-18-31(34,35)33(38,39)32(36,37)19-43-28(41)30(7,17-20(2)3)29(4,5)6/h9-16,20H,8,17-19H2,1-7H3
InChIKeyLOSHJVUQCVNWLL-UHFFFAOYSA-N
MW628.65 g/mol
LogP8.95
Rot. Bonds12

About [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate

[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 155262467) has the molecular formula C33H38F6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID155262467
Molecular FormulaC33H38F6O5
Molecular Weight628.65 g/mol
Exact Mass628.26
IUPAC Name[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
SMILESCCc1ccccc1-c1cc2ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)C)C(C)(C)C)cc2oc1=O
InChIInChI=1S/C33H38F6O5/c1-8-21-11-9-10-12-24(21)25-15-22-13-14-23(16-26(22)44-27(25)40)42-18-31(34,35)33(38,39)32(36,37)19-43-28(41)30(7,17-20(2)3)29(4,5)6/h9-16,20H,8,17-19H2,1-7H3
InChIKeyLOSHJVUQCVNWLL-UHFFFAOYSA-N
XLogP8.95
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
[5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 146412119
[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153454792
[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 162570845
[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
CID 155262502
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262438
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262685
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262563
7-[8-[dimethoxy(methyl)silyl]octoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153306007
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155265545

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-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate (CID 155262467) is [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate is CCc1ccccc1-c1cc2ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)C)C(C)(C)C)cc2oc1=O.
What is the InChIKey of [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is LOSHJVUQCVNWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6O5/c1-8-21-11-9-10-12-24(21)25-15-22-13-14-23(16-26(22)44-27(25)40)42-18-31(34,35)33(38,39)32(36,37)19-43-28(41)30(7,17-20(2)3)29(4,5)6/h9-16,20H,8,17-19H2,1-7H3.
What are the key properties of [5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate?
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 628.65 g/mol, XLogP of 8.95, 12 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-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 155262467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).