[2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate

C33H36F9NO3 — CID 146390978

IUPAC[2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCC(C)C)c2c1
InChIInChI=1S/C33H36F9NO3/c1-5-7-8-9-22-10-13-25(26(16-22)32(38,39)40)28-17-23-11-12-24(18-27(23)43(28)15-14-21(3)4)45-19-30(34,35)33(41,42)31(36,37)20-46-29(44)6-2/h6,10-13,16-18,21H,2,5,7-9,14-15,19-20H2,1,3-4H3
InChIKeyODOICKOJBUPVTP-UHFFFAOYSA-N
MW665.64 g/mol
LogP10.12
Rot. Bonds16

About [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate

[2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate (PubChem CID 146390978) has the molecular formula C33H36F9NO3 and a molecular weight of 665.64 g/mol. Its IUPAC name is [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate
PubChem CID146390978
Molecular FormulaC33H36F9NO3
Molecular Weight665.64 g/mol
Exact Mass665.26
IUPAC Name[2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCC(C)C)c2c1
InChIInChI=1S/C33H36F9NO3/c1-5-7-8-9-22-10-13-25(26(16-22)32(38,39)40)28-17-23-11-12-24(18-27(23)43(28)15-14-21(3)4)45-19-30(34,35)33(41,42)31(36,37)20-46-29(44)6-2/h6,10-13,16-18,21H,2,5,7-9,14-15,19-20H2,1,3-4H3
InChIKeyODOICKOJBUPVTP-UHFFFAOYSA-N
XLogP10.12
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.64
LogP ≤ 510.12
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 [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate?
The IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate (CID 146390978) is [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate.
What is the SMILES notation for [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate?
The canonical SMILES for [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCC(C)C)c2c1.
What is the InChIKey of [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate?
The InChIKey is ODOICKOJBUPVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F9NO3/c1-5-7-8-9-22-10-13-25(26(16-22)32(38,39)40)28-17-23-11-12-24(18-27(23)43(28)15-14-21(3)4)45-19-30(34,35)33(41,42)31(36,37)20-46-29(44)6-2/h6,10-13,16-18,21H,2,5,7-9,14-15,19-20H2,1,3-4H3.
What are the key properties of [2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate?
[2,2,3,3,4,4-hexafluoro-5-[1-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate has a molecular weight of 665.64 g/mol, XLogP of 10.12, 16 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-(3-methylbutyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxypentyl] prop-2-enoate is sourced from PubChem (CID 146390978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).