4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol

C23H23F4NO2 — CID 22387588

IUPAC4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
SMILESCc1ccc(CCc2cccc(OC(F)(F)C(F)F)c2)n1CCc1ccc(O)cc1
InChIInChI=1S/C23H23F4NO2/c1-16-5-9-19(28(16)14-13-17-7-11-20(29)12-8-17)10-6-18-3-2-4-21(15-18)30-23(26,27)22(24)25/h2-5,7-9,11-12,15,22,29H,6,10,13-14H2,1H3
InChIKeyIAEKHQUPUQNOCG-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.77
Rot. Bonds9

About 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol

4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol (PubChem CID 22387588) has the molecular formula C23H23F4NO2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
PubChem CID22387588
Molecular FormulaC23H23F4NO2
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
SMILESCc1ccc(CCc2cccc(OC(F)(F)C(F)F)c2)n1CCc1ccc(O)cc1
InChIInChI=1S/C23H23F4NO2/c1-16-5-9-19(28(16)14-13-17-7-11-20(29)12-8-17)10-6-18-3-2-4-21(15-18)30-23(26,27)22(24)25/h2-5,7-9,11-12,15,22,29H,6,10,13-14H2,1H3
InChIKeyIAEKHQUPUQNOCG-UHFFFAOYSA-N
XLogP5.77
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The IUPAC name of 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol (CID 22387588) is 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol is Cc1ccc(CCc2cccc(OC(F)(F)C(F)F)c2)n1CCc1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
The InChIKey is IAEKHQUPUQNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO2/c1-16-5-9-19(28(16)14-13-17-7-11-20(29)12-8-17)10-6-18-3-2-4-21(15-18)30-23(26,27)22(24)25/h2-5,7-9,11-12,15,22,29H,6,10,13-14H2,1H3.
What are the key properties of 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol?
4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol has a molecular weight of 421.43 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol is sourced from PubChem (CID 22387588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).