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

C35H43F6NO3 — CID 146390981

IUPAC[5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)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)cc3CC)n(CCCC(C)C)c2c1
InChIInChI=1S/C35H43F6NO3/c1-6-9-10-13-25-14-17-29(26(7-2)19-25)31-20-27-15-16-28(21-30(27)42(31)18-11-12-24(4)5)44-22-33(36,37)35(40,41)34(38,39)23-45-32(43)8-3/h8,14-17,19-21,24H,3,6-7,9-13,18,22-23H2,1-2,4-5H3
InChIKeyILSHRSKRSMQERD-UHFFFAOYSA-N
MW639.72 g/mol
LogP10.05
Rot. Bonds18

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

[5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate (PubChem CID 146390981) has the molecular formula C35H43F6NO3 and a molecular weight of 639.72 g/mol. Its IUPAC name is [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate.

Molecular Properties

Compound Name[5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate
PubChem CID146390981
Molecular FormulaC35H43F6NO3
Molecular Weight639.72 g/mol
Exact Mass639.31
IUPAC Name[5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)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)cc3CC)n(CCCC(C)C)c2c1
InChIInChI=1S/C35H43F6NO3/c1-6-9-10-13-25-14-17-29(26(7-2)19-25)31-20-27-15-16-28(21-30(27)42(31)18-11-12-24(4)5)44-22-33(36,37)35(40,41)34(38,39)23-45-32(43)8-3/h8,14-17,19-21,24H,3,6-7,9-13,18,22-23H2,1-2,4-5H3
InChIKeyILSHRSKRSMQERD-UHFFFAOYSA-N
XLogP10.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 510.05
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 [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
The IUPAC name of [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate (CID 146390981) is [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate.
What is the SMILES notation for [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
The canonical SMILES for [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)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)cc3CC)n(CCCC(C)C)c2c1.
What is the InChIKey of [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
The InChIKey is ILSHRSKRSMQERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F6NO3/c1-6-9-10-13-25-14-17-29(26(7-2)19-25)31-20-27-15-16-28(21-30(27)42(31)18-11-12-24(4)5)44-22-33(36,37)35(40,41)34(38,39)23-45-32(43)8-3/h8,14-17,19-21,24H,3,6-7,9-13,18,22-23H2,1-2,4-5H3.
What are the key properties of [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate?
[5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate has a molecular weight of 639.72 g/mol, XLogP of 10.05, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-ethyl-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] prop-2-enoate is sourced from PubChem (CID 146390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).