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

C33H42F3NO4 — CID 146391037

IUPAC[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CCCC(C)C)c2c1)C(F)(F)F
InChIInChI=1S/C33H42F3NO4/c1-6-8-9-12-24-13-16-28(31(18-24)39-5)30-19-25-14-15-27(20-29(25)37(30)17-10-11-23(3)4)40-21-26(33(34,35)36)22-41-32(38)7-2/h7,13-16,18-20,23,26H,2,6,8-12,17,21-22H2,1,3-5H3
InChIKeyBSKDFNVTMPMPEW-UHFFFAOYSA-N
MW573.70 g/mol
LogP8.77
Rot. Bonds16

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

[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate (PubChem CID 146391037) has the molecular formula C33H42F3NO4 and a molecular weight of 573.70 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
PubChem CID146391037
Molecular FormulaC33H42F3NO4
Molecular Weight573.70 g/mol
Exact Mass573.31
IUPAC Name[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CCCC(C)C)c2c1)C(F)(F)F
InChIInChI=1S/C33H42F3NO4/c1-6-8-9-12-24-13-16-28(31(18-24)39-5)30-19-25-14-15-27(20-29(25)37(30)17-10-11-23(3)4)40-21-26(33(34,35)36)22-41-32(38)7-2/h7,13-16,18-20,23,26H,2,6,8-12,17,21-22H2,1,3-5H3
InChIKeyBSKDFNVTMPMPEW-UHFFFAOYSA-N
XLogP8.77
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 58.77
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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Related Compounds

[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
CID 158932714
[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
CID 146390979
[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390784
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
CID 146391127
[3-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxy-2-methylcyclopentyl] 2-methylprop-2-enoate
CID 161027698
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
CID 146390909

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate (CID 146391037) is [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CCCC(C)C)c2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate?
The InChIKey is BSKDFNVTMPMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3NO4/c1-6-8-9-12-24-13-16-28(31(18-24)39-5)30-19-25-14-15-27(20-29(25)37(30)17-10-11-23(3)4)40-21-26(33(34,35)36)22-41-32(38)7-2/h7,13-16,18-20,23,26H,2,6,8-12,17,21-22H2,1,3-5H3.
What are the key properties of [3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate?
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate has a molecular weight of 573.70 g/mol, XLogP of 8.77, 16 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-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146391037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).