(2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

C11H8F9NO4 — CID 90845127

IUPAC(2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C11H8F9NO4/c12-8(13,9(14,15)10(16,17)11(18,19)20)4-3-7(24)25-21-5(22)1-2-6(21)23/h1-2,22-23H,3-4H2
InChIKeyCYMSKRQCPLIQCJ-UHFFFAOYSA-N
MW389.17 g/mol
LogP3.10
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

(2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (PubChem CID 90845127) has the molecular formula C11H8F9NO4 and a molecular weight of 389.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
PubChem CID90845127
Molecular FormulaC11H8F9NO4
Molecular Weight389.17 g/mol
Exact Mass389.03
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C11H8F9NO4/c12-8(13,9(14,15)10(16,17)11(18,19)20)4-3-7(24)25-21-5(22)1-2-6(21)23/h1-2,22-23H,3-4H2
InChIKeyCYMSKRQCPLIQCJ-UHFFFAOYSA-N
XLogP3.10
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-Dihydroxypyrrol-1-yl) pent-4-ynoate
CID 91315007

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (CID 90845127) is (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The InChIKey is CYMSKRQCPLIQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9NO4/c12-8(13,9(14,15)10(16,17)11(18,19)20)4-3-7(24)25-21-5(22)1-2-6(21)23/h1-2,22-23H,3-4H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
(2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate has a molecular weight of 389.17 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 90845127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).