(2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate

C13H12FNO5 — CID 91501565

IUPAC(2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO5/c1-8(9-2-4-10(14)5-3-9)19-13(18)20-15-11(16)6-7-12(15)17/h2-8,16-17H,1H3
InChIKeyQCCJRBJFYYTJLH-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.36
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate

(2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate (PubChem CID 91501565) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate
PubChem CID91501565
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO5/c1-8(9-2-4-10(14)5-3-9)19-13(18)20-15-11(16)6-7-12(15)17/h2-8,16-17H,1H3
InChIKeyQCCJRBJFYYTJLH-UHFFFAOYSA-N
XLogP2.36
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Chlorophenyl)methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54012326
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 54350533
(2,5-Dihydroxypyrrol-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl carbonate
CID 91035398
(2,5-Dihydroxypyrrol-1-yl) (2-fluorophenyl)methyl carbonate
CID 91121680
(2,5-Dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate
CID 91166452
(2,5-Dihydroxypyrrol-1-yl) 1-[2-(trifluoromethyl)phenyl]ethyl carbonate
CID 91193723
1-(2,6-Difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 91199337
(2,5-Dihydroxypyrrol-1-yl) 1-[4-(trifluoromethyl)phenyl]ethyl carbonate
CID 91412906
(2,5-Dihydroxypyrrol-1-yl) [4-(trifluoromethyl)phenyl]methyl carbonate
CID 91510245
(2,5-Dihydroxypyrrol-1-yl) (4-fluorophenyl)methyl carbonate
CID 91510570
1-O-benzyl 14-O-(2,5-dihydroxypyrrol-1-yl) tetradecanedioate
CID 53692568

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate (CID 91501565) is (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate is CC(OC(=O)On1c(O)ccc1O)c1ccc(F)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate?
The InChIKey is QCCJRBJFYYTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5/c1-8(9-2-4-10(14)5-3-9)19-13(18)20-15-11(16)6-7-12(15)17/h2-8,16-17H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate has a molecular weight of 281.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate is sourced from PubChem (CID 91501565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).