[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate

C32H40F3NO4 — CID 146391052

IUPAC[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC(C)C)c2c1)C(F)(F)F
InChIInChI=1S/C32H40F3NO4/c1-7-8-9-10-23-11-14-27(30(15-23)38-6)29-16-24-12-13-26(17-28(24)36(29)18-21(2)3)39-19-25(32(33,34)35)20-40-31(37)22(4)5/h11-17,21,25H,4,7-10,18-20H2,1-3,5-6H3
InChIKeyMAKAFLSBWLFVTQ-UHFFFAOYSA-N
MW559.67 g/mol
LogP8.38
Rot. Bonds14

About [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate

[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate (PubChem CID 146391052) has the molecular formula C32H40F3NO4 and a molecular weight of 559.67 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
PubChem CID146391052
Molecular FormulaC32H40F3NO4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Name[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC(C)C)c2c1)C(F)(F)F
InChIInChI=1S/C32H40F3NO4/c1-7-8-9-10-23-11-14-27(30(15-23)38-6)29-16-24-12-13-26(17-28(24)36(29)18-21(2)3)39-19-25(32(33,34)35)20-40-31(37)22(4)5/h11-17,21,25H,4,7-10,18-20H2,1-3,5-6H3
InChIKeyMAKAFLSBWLFVTQ-UHFFFAOYSA-N
XLogP8.38
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 58.38
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate (CID 146391052) is [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CC(C)C)c2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate?
The InChIKey is MAKAFLSBWLFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3NO4/c1-7-8-9-10-23-11-14-27(30(15-23)38-6)29-16-24-12-13-26(17-28(24)36(29)18-21(2)3)39-19-25(32(33,34)35)20-40-31(37)22(4)5/h11-17,21,25H,4,7-10,18-20H2,1-3,5-6H3.
What are the key properties of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate?
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate has a molecular weight of 559.67 g/mol, XLogP of 8.38, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).