[2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate

C32H40F3NO3 — CID 146390787

IUPAC[2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CC)c2c1)CC(F)(F)F
InChIInChI=1S/C32H40F3NO3/c1-6-9-10-11-23-12-15-28(25(7-2)16-23)30-17-26-13-14-27(18-29(26)36(30)8-3)38-20-24(19-32(33,34)35)21-39-31(37)22(4)5/h12-18,24H,4,6-11,19-21H2,1-3,5H3
InChIKeyCXNWJAIWZIRHHS-UHFFFAOYSA-N
MW543.67 g/mol
LogP8.69
Rot. Bonds14

About [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate

[2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate (PubChem CID 146390787) has the molecular formula C32H40F3NO3 and a molecular weight of 543.67 g/mol. Its IUPAC name is [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
PubChem CID146390787
Molecular FormulaC32H40F3NO3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name[2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CC)c2c1)CC(F)(F)F
InChIInChI=1S/C32H40F3NO3/c1-6-9-10-11-23-12-15-28(25(7-2)16-23)30-17-26-13-14-27(18-29(26)36(30)8-3)38-20-24(19-32(33,34)35)21-39-31(37)22(4)5/h12-18,24H,4,6-11,19-21H2,1-3,5H3
InChIKeyCXNWJAIWZIRHHS-UHFFFAOYSA-N
XLogP8.69
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 58.69
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate (CID 146390787) is [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(CC)c2c1)CC(F)(F)F.
What is the InChIKey of [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The InChIKey is CXNWJAIWZIRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3NO3/c1-6-9-10-11-23-12-15-28(25(7-2)16-23)30-17-26-13-14-27(18-29(26)36(30)8-3)38-20-24(19-32(33,34)35)21-39-31(37)22(4)5/h12-18,24H,4,6-11,19-21H2,1-3,5H3.
What are the key properties of [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
[2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate has a molecular weight of 543.67 g/mol, XLogP of 8.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).