[8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate

C34H39F8NO3 — CID 146390671

IUPAC[8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CC)c2c1
InChIInChI=1S/C34H39F8NO3/c1-5-9-10-11-23-12-15-27(24(6-2)20-23)29-21-25-13-14-26(22-28(25)43(29)8-4)45-18-16-31(35,36)33(39,40)34(41,42)32(37,38)17-19-46-30(44)7-3/h7,12-15,20-22H,3,5-6,8-11,16-19H2,1-2,4H3
InChIKeyDMBNSHPZSBXLLO-UHFFFAOYSA-N
MW661.67 g/mol
LogP10.05
Rot. Bonds18

About [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate

[8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate (PubChem CID 146390671) has the molecular formula C34H39F8NO3 and a molecular weight of 661.67 g/mol. Its IUPAC name is [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate.

Molecular Properties

Compound Name[8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
PubChem CID146390671
Molecular FormulaC34H39F8NO3
Molecular Weight661.67 g/mol
Exact Mass661.28
IUPAC Name[8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CC)c2c1
InChIInChI=1S/C34H39F8NO3/c1-5-9-10-11-23-12-15-27(24(6-2)20-23)29-21-25-13-14-26(22-28(25)43(29)8-4)45-18-16-31(35,36)33(39,40)34(41,42)32(37,38)17-19-46-30(44)7-3/h7,12-15,20-22H,3,5-6,8-11,16-19H2,1-2,4H3
InChIKeyDMBNSHPZSBXLLO-UHFFFAOYSA-N
XLogP10.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.67
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 [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
The IUPAC name of [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate (CID 146390671) is [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate.
What is the SMILES notation for [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
The canonical SMILES for [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CC)c2c1.
What is the InChIKey of [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
The InChIKey is DMBNSHPZSBXLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F8NO3/c1-5-9-10-11-23-12-15-27(24(6-2)20-23)29-21-25-13-14-26(22-28(25)43(29)8-4)45-18-16-31(35,36)33(39,40)34(41,42)32(37,38)17-19-46-30(44)7-3/h7,12-15,20-22H,3,5-6,8-11,16-19H2,1-2,4H3.
What are the key properties of [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
[8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate has a molecular weight of 661.67 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 [8-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate is sourced from PubChem (CID 146390671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).