tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate

C23H29FO6 — CID 146315607

IUPACtert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
SMILESCOc1cc(F)c(CCC(O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C23H29FO6/c1-23(2,3)30-22(26)14-29-17-8-6-7-16(11-17)19(25)10-9-15-12-20(27-4)21(28-5)13-18(15)24/h6-8,11-13,19,25H,9-10,14H2,1-5H3
InChIKeyLKBQMQWWBQXFDW-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.23
Rot. Bonds9

About tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate

tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate (PubChem CID 146315607) has the molecular formula C23H29FO6 and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
PubChem CID146315607
Molecular FormulaC23H29FO6
Molecular Weight420.48 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
SMILESCOc1cc(F)c(CCC(O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C23H29FO6/c1-23(2,3)30-22(26)14-29-17-8-6-7-16(11-17)19(25)10-9-15-12-20(27-4)21(28-5)13-18(15)24/h6-8,11-13,19,25H,9-10,14H2,1-5H3
InChIKeyLKBQMQWWBQXFDW-UHFFFAOYSA-N
XLogP4.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate
CID 146315638
1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
CID 58679729
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111
tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
CID 146315490
tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate
CID 52953470
2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid
CID 134324395
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 161347640
tert-butyl 2-[3-(3-hydroxy-1-morpholin-4-ylpropyl)phenoxy]acetate
CID 67527115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate (CID 146315607) is tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate is COc1cc(F)c(CCC(O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate?
The InChIKey is LKBQMQWWBQXFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO6/c1-23(2,3)30-22(26)14-29-17-8-6-7-16(11-17)19(25)10-9-15-12-20(27-4)21(28-5)13-18(15)24/h6-8,11-13,19,25H,9-10,14H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate?
tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate has a molecular weight of 420.48 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate is sourced from PubChem (CID 146315607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).