[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate

C22H19F6NO3 — CID 146391315

IUPAC[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
SMILESCC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C22H19F6NO3/c1-14(30)31-12-20(23,24)22(27,28)21(25,26)13-32-17-9-8-16-10-18(29(2)19(16)11-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyFEZXNCRQOKEXKQ-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.69
Rot. Bonds8

About [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate

[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate (PubChem CID 146391315) has the molecular formula C22H19F6NO3 and a molecular weight of 459.39 g/mol. Its IUPAC name is [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate.

Molecular Properties

Compound Name[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
PubChem CID146391315
Molecular FormulaC22H19F6NO3
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
SMILESCC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C22H19F6NO3/c1-14(30)31-12-20(23,24)22(27,28)21(25,26)13-32-17-9-8-16-10-18(29(2)19(16)11-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyFEZXNCRQOKEXKQ-UHFFFAOYSA-N
XLogP5.69
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate
CID 155265535
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
benzene;1-methyl-2-phenylindole
CID 158316839
ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate
CID 5292969
2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42610013
[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
CID 146390979
[1-(2-methylpropyl)-2-phenylindol-6-yl]oxymethanol
CID 153303422
[2-hydroxy-3-[3-(1-methylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308431
2-(4-phenylphenoxy)ethyl acetate
CID 101023594

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate?
The IUPAC name of [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate (CID 146391315) is [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate.
What is the SMILES notation for [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate?
The canonical SMILES for [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate is CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccccc3)n(C)c2c1.
What is the InChIKey of [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate?
The InChIKey is FEZXNCRQOKEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO3/c1-14(30)31-12-20(23,24)22(27,28)21(25,26)13-32-17-9-8-16-10-18(29(2)19(16)11-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate?
[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate has a molecular weight of 459.39 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate is sourced from PubChem (CID 146391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).