tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate

C20H24O5 — CID 54553247

IUPACtert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate
SMILESCOC(=O)Cc1ccc2c(CCC(=O)OC(C)(C)C)cccc2c1O
InChIInChI=1S/C20H24O5/c1-20(2,3)25-17(21)11-9-13-6-5-7-16-15(13)10-8-14(19(16)23)12-18(22)24-4/h5-8,10,23H,9,11-12H2,1-4H3
InChIKeyXFJIGQFLPCBXBK-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate

tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate (PubChem CID 54553247) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate
PubChem CID54553247
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nametert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate
SMILESCOC(=O)Cc1ccc2c(CCC(=O)OC(C)(C)C)cccc2c1O
InChIInChI=1S/C20H24O5/c1-20(2,3)25-17(21)11-9-13-6-5-7-16-15(13)10-8-14(19(16)23)12-18(22)24-4/h5-8,10,23H,9,11-12H2,1-4H3
InChIKeyXFJIGQFLPCBXBK-UHFFFAOYSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(1-hydroxynaphthalen-2-yl)acetate
CID 102111211
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
CID 167741397
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate
CID 159291703
ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
CID 142516862
tert-butyl 3-[2-hydroxy-4-(methoxymethoxy)phenyl]propanoate
CID 139988184
tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
CID 159810728
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate
CID 21062277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate (CID 54553247) is tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate is COC(=O)Cc1ccc2c(CCC(=O)OC(C)(C)C)cccc2c1O.
What is the InChIKey of tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate?
The InChIKey is XFJIGQFLPCBXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-20(2,3)25-17(21)11-9-13-6-5-7-16-15(13)10-8-14(19(16)23)12-18(22)24-4/h5-8,10,23H,9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate?
tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate has a molecular weight of 344.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 54553247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).