[5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate

C30H33F6NO4 — CID 146390983

IUPAC[5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC)c2c1
InChIInChI=1S/C30H33F6NO4/c1-5-8-9-10-20-11-14-23(26(15-20)39-4)25-16-21-12-13-22(17-24(21)37(25)7-3)40-18-28(31,32)30(35,36)29(33,34)19-41-27(38)6-2/h6,11-17H,2,5,7-10,18-19H2,1,3-4H3
InChIKeyFPYNAQDKKGIGBE-UHFFFAOYSA-N
MW585.59 g/mol
LogP8.08
Rot. Bonds15

About [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate

[5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate (PubChem CID 146390983) has the molecular formula C30H33F6NO4 and a molecular weight of 585.59 g/mol. Its IUPAC name is [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate.

Molecular Properties

Compound Name[5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate
PubChem CID146390983
Molecular FormulaC30H33F6NO4
Molecular Weight585.59 g/mol
Exact Mass585.23
IUPAC Name[5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC)c2c1
InChIInChI=1S/C30H33F6NO4/c1-5-8-9-10-20-11-14-23(26(15-20)39-4)25-16-21-12-13-22(17-24(21)37(25)7-3)40-18-28(31,32)30(35,36)29(33,34)19-41-27(38)6-2/h6,11-17H,2,5,7-10,18-19H2,1,3-4H3
InChIKeyFPYNAQDKKGIGBE-UHFFFAOYSA-N
XLogP8.08
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
The IUPAC name of [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate (CID 146390983) is [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate.
What is the SMILES notation for [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
The canonical SMILES for [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC)c2c1.
What is the InChIKey of [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
The InChIKey is FPYNAQDKKGIGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6NO4/c1-5-8-9-10-20-11-14-23(26(15-20)39-4)25-16-21-12-13-22(17-24(21)37(25)7-3)40-18-28(31,32)30(35,36)29(33,34)19-41-27(38)6-2/h6,11-17H,2,5,7-10,18-19H2,1,3-4H3.
What are the key properties of [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
[5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate has a molecular weight of 585.59 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-ethyl-2-(2-methoxy-4-pentylphenyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate is sourced from PubChem (CID 146390983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).