ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate

C18H26F2O5 — CID 138693919

IUPACethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
SMILESCCOC(=O)COCCOCCC(F)(F)CCOCc1ccccc1
InChIInChI=1S/C18H26F2O5/c1-2-25-17(21)15-24-13-12-22-10-8-18(19,20)9-11-23-14-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
InChIKeyKHPLRLIKVLGXCA-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.21
Rot. Bonds14

About ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate

ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate (PubChem CID 138693919) has the molecular formula C18H26F2O5 and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
PubChem CID138693919
Molecular FormulaC18H26F2O5
Molecular Weight360.40 g/mol
Exact Mass360.17
IUPAC Nameethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
SMILESCCOC(=O)COCCOCCC(F)(F)CCOCc1ccccc1
InChIInChI=1S/C18H26F2O5/c1-2-25-17(21)15-24-13-12-22-10-8-18(19,20)9-11-23-14-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
InChIKeyKHPLRLIKVLGXCA-UHFFFAOYSA-N
XLogP3.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.21
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

2-(3,3-difluoro-5-phenylmethoxypentoxy)ethanol
CID 138693605
ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate
CID 141499088
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate (CID 138693919) is ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate is CCOC(=O)COCCOCCC(F)(F)CCOCc1ccccc1.
What is the InChIKey of ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate?
The InChIKey is KHPLRLIKVLGXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O5/c1-2-25-17(21)15-24-13-12-22-10-8-18(19,20)9-11-23-14-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3.
What are the key properties of ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate?
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate has a molecular weight of 360.40 g/mol, XLogP of 3.21, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate is sourced from PubChem (CID 138693919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).