[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate

C16H21FO5 — CID 91331019

IUPAC[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(OCC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C16H21FO5/c1-5-6-14(18)21-11-7-8-13(12(17)9-11)20-10-15(19)22-16(2,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyCIXCBLPUESQHFE-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.25
Rot. Bonds6

About [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate

[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate (PubChem CID 91331019) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate.

Molecular Properties

Compound Name[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate
PubChem CID91331019
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(OCC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C16H21FO5/c1-5-6-14(18)21-11-7-8-13(12(17)9-11)20-10-15(19)22-16(2,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyCIXCBLPUESQHFE-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
CID 69220601
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
CID 86005684
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate?
The IUPAC name of [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate (CID 91331019) is [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate.
What is the SMILES notation for [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate?
The canonical SMILES for [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate is CCCC(=O)Oc1ccc(OCC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate?
The InChIKey is CIXCBLPUESQHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO5/c1-5-6-14(18)21-11-7-8-13(12(17)9-11)20-10-15(19)22-16(2,3)4/h7-9H,5-6,10H2,1-4H3.
What are the key properties of [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate?
[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate has a molecular weight of 312.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate is sourced from PubChem (CID 91331019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).