methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate

C17H15FO6 — CID 23021513

IUPACmethyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate
SMILESCOC(=O)CCc1cc(C(=O)c2c(O)cc(O)cc2F)ccc1O
InChIInChI=1S/C17H15FO6/c1-24-15(22)5-3-9-6-10(2-4-13(9)20)17(23)16-12(18)7-11(19)8-14(16)21/h2,4,6-8,19-21H,3,5H2,1H3
InChIKeyASKFZRZGILVWSY-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate

methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate (PubChem CID 23021513) has the molecular formula C17H15FO6 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate
PubChem CID23021513
Molecular FormulaC17H15FO6
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Namemethyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate
SMILESCOC(=O)CCc1cc(C(=O)c2c(O)cc(O)cc2F)ccc1O
InChIInChI=1S/C17H15FO6/c1-24-15(22)5-3-9-6-10(2-4-13(9)20)17(23)16-12(18)7-11(19)8-14(16)21/h2,4,6-8,19-21H,3,5H2,1H3
InChIKeyASKFZRZGILVWSY-UHFFFAOYSA-N
XLogP2.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
CID 96710199
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
3-(5-benzoyl-2-hydroxyphenyl)propanoic acid
CID 14089152
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 3-(6-hydroxy-1-benzofuran-5-yl)propanoate
CID 15391031
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate?
The IUPAC name of methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate (CID 23021513) is methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate?
The canonical SMILES for methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate is COC(=O)CCc1cc(C(=O)c2c(O)cc(O)cc2F)ccc1O.
What is the InChIKey of methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate?
The InChIKey is ASKFZRZGILVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO6/c1-24-15(22)5-3-9-6-10(2-4-13(9)20)17(23)16-12(18)7-11(19)8-14(16)21/h2,4,6-8,19-21H,3,5H2,1H3.
What are the key properties of methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate?
methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate has a molecular weight of 334.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate is sourced from PubChem (CID 23021513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).