ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

C17H15F4NO3 — CID 21198224

IUPACethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(CCc1ccccc1)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C17H15F4NO3/c1-2-24-17(23)11(9-8-10-6-4-3-5-7-10)25-14-12(18)15(20)22-16(21)13(14)19/h3-7,11H,2,8-9H2,1H3
InChIKeyNPGPZNQMZSLFQZ-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.58
Rot. Bonds7

About ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (PubChem CID 21198224) has the molecular formula C17H15F4NO3 and a molecular weight of 357.30 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
PubChem CID21198224
Molecular FormulaC17H15F4NO3
Molecular Weight357.30 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(CCc1ccccc1)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C17H15F4NO3/c1-2-24-17(23)11(9-8-10-6-4-3-5-7-10)25-14-12(18)15(20)22-16(21)13(14)19/h3-7,11H,2,8-9H2,1H3
InChIKeyNPGPZNQMZSLFQZ-UHFFFAOYSA-N
XLogP3.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
CID 21198193
4-(1-Ethoxycarbonyl-3-methylbutyl)oxy-2,3,5,6-tetrafluoropyridine
CID 21198284
Ethyl 1-phenylmethoxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclobutane-1-carboxylate
CID 21716904
Methyl 3-phenylmethoxy-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 21716912
Methyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 21716960
Ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 21716974
Methyl 2-phenylmethoxy-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclobutane-1-carboxylate
CID 21716986
Methyl 9-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]fluorene-9-carboxylate
CID 21716995
Methyl 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 21717026
Methyl 1-phenylmethoxy-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclohexa-2,4-diene-1-carboxylate
CID 21717069
Methyl 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cycloheptane-1-carboxylate
CID 21717075
Methyl 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]cyclopentane-1-carboxylate
CID 21717100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The IUPAC name of ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (CID 21198224) is ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.
What is the SMILES notation for ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The canonical SMILES for ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is CCOC(=O)C(CCc1ccccc1)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The InChIKey is NPGPZNQMZSLFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO3/c1-2-24-17(23)11(9-8-10-6-4-3-5-7-10)25-14-12(18)15(20)22-16(21)13(14)19/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate has a molecular weight of 357.30 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is sourced from PubChem (CID 21198224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).