tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate

C23H27FO6 — CID 146315490

IUPACtert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
SMILESCOc1ccc(CCC(=O)c2cc(OCC(=O)OC(C)(C)C)ccc2F)cc1OC
InChIInChI=1S/C23H27FO6/c1-23(2,3)30-22(26)14-29-16-8-9-18(24)17(13-16)19(25)10-6-15-7-11-20(27-4)21(12-15)28-5/h7-9,11-13H,6,10,14H2,1-5H3
InChIKeyXCFGIWIOZUSAGG-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.38
Rot. Bonds9

About tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate

tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate (PubChem CID 146315490) has the molecular formula C23H27FO6 and a molecular weight of 418.46 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
PubChem CID146315490
Molecular FormulaC23H27FO6
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Nametert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
SMILESCOc1ccc(CCC(=O)c2cc(OCC(=O)OC(C)(C)C)ccc2F)cc1OC
InChIInChI=1S/C23H27FO6/c1-23(2,3)30-22(26)14-29-16-8-9-18(24)17(13-16)19(25)10-6-15-7-11-20(27-4)21(12-15)28-5/h7-9,11-13H,6,10,14H2,1-5H3
InChIKeyXCFGIWIOZUSAGG-UHFFFAOYSA-N
XLogP4.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate
CID 167288187
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
N-[2-(3,4-difluorophenoxy)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113102492
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate
CID 146315638
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate (CID 146315490) is tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate is COc1ccc(CCC(=O)c2cc(OCC(=O)OC(C)(C)C)ccc2F)cc1OC.
What is the InChIKey of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate?
The InChIKey is XCFGIWIOZUSAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO6/c1-23(2,3)30-22(26)14-29-16-8-9-18(24)17(13-16)19(25)10-6-15-7-11-20(27-4)21(12-15)28-5/h7-9,11-13H,6,10,14H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate?
tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate has a molecular weight of 418.46 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 146315490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).