ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate

C28H29F3O3 — CID 57201477

IUPACethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2ccc(CCc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C28H29F3O3/c1-2-33-27(32)8-3-4-19-34-26-17-15-24(16-18-26)23-13-11-21(12-14-23)9-10-22-6-5-7-25(20-22)28(29,30)31/h5-7,11-18,20H,2-4,8-10,19H2,1H3
InChIKeyJYQDXPMNBPQCRC-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.27
Rot. Bonds11

About ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate

ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate (PubChem CID 57201477) has the molecular formula C28H29F3O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
PubChem CID57201477
Molecular FormulaC28H29F3O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Nameethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2ccc(CCc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C28H29F3O3/c1-2-33-27(32)8-3-4-19-34-26-17-15-24(16-18-26)23-13-11-21(12-14-23)9-10-22-6-5-7-25(20-22)28(29,30)31/h5-7,11-18,20H,2-4,8-10,19H2,1H3
InChIKeyJYQDXPMNBPQCRC-UHFFFAOYSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
CID 70696720
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate (CID 57201477) is ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate is CCOC(=O)CCCCOc1ccc(-c2ccc(CCc3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate?
The InChIKey is JYQDXPMNBPQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O3/c1-2-33-27(32)8-3-4-19-34-26-17-15-24(16-18-26)23-13-11-21(12-14-23)9-10-22-6-5-7-25(20-22)28(29,30)31/h5-7,11-18,20H,2-4,8-10,19H2,1H3.
What are the key properties of ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate?
ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate has a molecular weight of 470.53 g/mol, XLogP of 7.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate is sourced from PubChem (CID 57201477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).