[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate

C32H39F3O5 — CID 155266337

IUPAC[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C(C)(C)C)C4(C)C(F)(F)F)cc3o2)c(OC)c1
InChIInChI=1S/C32H39F3O5/c1-7-8-9-10-20-11-14-23(25(17-20)37-6)26-18-21-12-13-22(19-24(21)39-26)38-27-15-16-28(31(27,5)32(33,34)35)40-29(36)30(2,3)4/h11-14,17-19,27-28H,7-10,15-16H2,1-6H3
InChIKeyJFTRQHSUCCIXLM-UHFFFAOYSA-N
MW560.65 g/mol
LogP8.91
Rot. Bonds9

About [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate (PubChem CID 155266337) has the molecular formula C32H39F3O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
PubChem CID155266337
Molecular FormulaC32H39F3O5
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C(C)(C)C)C4(C)C(F)(F)F)cc3o2)c(OC)c1
InChIInChI=1S/C32H39F3O5/c1-7-8-9-10-20-11-14-23(25(17-20)37-6)26-18-21-12-13-22(19-24(21)39-26)38-27-15-16-28(31(27,5)32(33,34)35)40-29(36)30(2,3)4/h11-14,17-19,27-28H,7-10,15-16H2,1-6H3
InChIKeyJFTRQHSUCCIXLM-UHFFFAOYSA-N
XLogP8.91
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262438
[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155265670
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146391077
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 147262763
[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 162608919
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
CID 162608853
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262654

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate (CID 155266337) is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate is CCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C(C)(C)C)C4(C)C(F)(F)F)cc3o2)c(OC)c1.
What is the InChIKey of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate?
The InChIKey is JFTRQHSUCCIXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3O5/c1-7-8-9-10-20-11-14-23(25(17-20)37-6)26-18-21-12-13-22(19-24(21)39-26)38-27-15-16-28(31(27,5)32(33,34)35)40-29(36)30(2,3)4/h11-14,17-19,27-28H,7-10,15-16H2,1-6H3.
What are the key properties of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate?
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate has a molecular weight of 560.65 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155266337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).