(2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate

C13H12FNO5 — CID 54159161

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
SMILESO=C(CCc1ccc(O)c(F)c1)On1c(O)ccc1O
InChIInChI=1S/C13H12FNO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3-5,7,16-18H,2,6H2
InChIKeyONFAGNUKXGPTTD-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.33
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate (PubChem CID 54159161) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
PubChem CID54159161
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
SMILESO=C(CCc1ccc(O)c(F)c1)On1c(O)ccc1O
InChIInChI=1S/C13H12FNO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3-5,7,16-18H,2,6H2
InChIKeyONFAGNUKXGPTTD-UHFFFAOYSA-N
XLogP1.33
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 90740315
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 2-formylbenzoate
CID 91545518
(2,5-Dihydroxypyrrol-1-yl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53649120
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619
(2,5-Dihydroxypyrrol-1-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 54350533
3-(2,5-Dihydroxypyrrol-1-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 57183007
5-(2,5-Dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid
CID 70288380
(2,5-Dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
CID 90684676

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate (CID 54159161) is (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate is O=C(CCc1ccc(O)c(F)c1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
The InChIKey is ONFAGNUKXGPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3-5,7,16-18H,2,6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate has a molecular weight of 281.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 54159161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).