(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

C22H14F17NO5 — CID 91035398

IUPAC(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
SMILESO=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)On1c(O)ccc1O
InChIInChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-6,41-42H,7-9H2
InChIKeyOFEUETVRIFNHTN-UHFFFAOYSA-N
MW695.32 g/mol
LogP7.61
Rot. Bonds12

About (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

(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 (PubChem CID 91035398) has the molecular formula C22H14F17NO5 and a molecular weight of 695.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91035398
Molecular FormulaC22H14F17NO5
Molecular Weight695.32 g/mol
Exact Mass695.06
IUPAC Name(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
SMILESO=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)On1c(O)ccc1O
InChIInChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-6,41-42H,7-9H2
InChIKeyOFEUETVRIFNHTN-UHFFFAOYSA-N
XLogP7.61
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.32
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)On1c(O)ccc1O.
What is the InChIKey of (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?
The InChIKey is OFEUETVRIFNHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-6,41-42H,7-9H2.
What are the key properties of (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?
(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 has a molecular weight of 695.32 g/mol, XLogP of 7.61, 12 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) [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl carbonate is sourced from PubChem (CID 91035398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).