1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate

C13H11F2NO5 — CID 91199337

IUPAC1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)c1c(F)cccc1F
InChIInChI=1S/C13H11F2NO5/c1-7(12-8(14)3-2-4-9(12)15)20-13(19)21-16-10(17)5-6-11(16)18/h2-7,17-18H,1H3
InChIKeyFFUUBAZVHUPWFG-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.50
Rot. Bonds3

About 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate

1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate (PubChem CID 91199337) has the molecular formula C13H11F2NO5 and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate
PubChem CID91199337
Molecular FormulaC13H11F2NO5
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC Name1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)c1c(F)cccc1F
InChIInChI=1S/C13H11F2NO5/c1-7(12-8(14)3-2-4-9(12)15)20-13(19)21-16-10(17)5-6-11(16)18/h2-7,17-18H,1H3
InChIKeyFFUUBAZVHUPWFG-UHFFFAOYSA-N
XLogP2.50
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.50
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
(2,5-Dihydroxypyrrol-1-yl) 1-[4-(trifluoromethyl)phenyl]ethyl carbonate
CID 91412906
(2,5-Dihydroxypyrrol-1-yl) 1-(4-fluorophenyl)ethyl carbonate
CID 91501565
(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 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate?
The IUPAC name of 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate (CID 91199337) is 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate.
What is the SMILES notation for 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate?
The canonical SMILES for 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate is CC(OC(=O)On1c(O)ccc1O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate?
The InChIKey is FFUUBAZVHUPWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO5/c1-7(12-8(14)3-2-4-9(12)15)20-13(19)21-16-10(17)5-6-11(16)18/h2-7,17-18H,1H3.
What are the key properties of 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate?
1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate has a molecular weight of 299.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)ethyl (2,5-dihydroxypyrrol-1-yl) carbonate is sourced from PubChem (CID 91199337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).