[3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate

C33H37F8NO3 — CID 146390665

IUPAC[3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C)c2c1
InChIInChI=1S/C33H37F8NO3/c1-6-7-8-9-23-10-13-26(22(4)18-23)28-19-24-11-12-25(20-27(24)42(28)5)44-16-14-30(34,35)32(38,39)33(40,41)31(36,37)15-17-45-29(43)21(2)3/h10-13,18-20H,2,6-9,14-17H2,1,3-5H3
InChIKeyCGKGUELMNPXBIV-UHFFFAOYSA-N
MW647.65 g/mol
LogP9.71
Rot. Bonds16

About [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate (PubChem CID 146390665) has the molecular formula C33H37F8NO3 and a molecular weight of 647.65 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
PubChem CID146390665
Molecular FormulaC33H37F8NO3
Molecular Weight647.65 g/mol
Exact Mass647.26
IUPAC Name[3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C)c2c1
InChIInChI=1S/C33H37F8NO3/c1-6-7-8-9-23-10-13-26(22(4)18-23)28-19-24-11-12-25(20-27(24)42(28)5)44-16-14-30(34,35)32(38,39)33(40,41)31(36,37)15-17-45-29(43)21(2)3/h10-13,18-20H,2,6-9,14-17H2,1,3-5H3
InChIKeyCGKGUELMNPXBIV-UHFFFAOYSA-N
XLogP9.71
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate (CID 146390665) is [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C)c2c1.
What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?
The InChIKey is CGKGUELMNPXBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F8NO3/c1-6-7-8-9-23-10-13-26(22(4)18-23)28-19-24-11-12-25(20-27(24)42(28)5)44-16-14-30(34,35)32(38,39)33(40,41)31(36,37)15-17-45-29(43)21(2)3/h10-13,18-20H,2,6-9,14-17H2,1,3-5H3.
What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?
[3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate has a molecular weight of 647.65 g/mol, XLogP of 9.71, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6-octafluoro-8-[1-methyl-2-(2-methyl-4-pentylphenyl)indol-6-yl]oxyoctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).