1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol

C25H23FN2O3 — CID 54439809

IUPAC1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1C(CCc1ccncc1)COc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O3/c26-21-6-2-19(3-7-21)20-4-9-23(10-5-20)31-17-22(28-24(29)11-12-25(28)30)8-1-18-13-15-27-16-14-18/h2-7,9-16,22,29-30H,1,8,17H2
InChIKeyWNHLWPLENCHQGN-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.35
Rot. Bonds8

About 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol

1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol (PubChem CID 54439809) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol
PubChem CID54439809
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1C(CCc1ccncc1)COc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O3/c26-21-6-2-19(3-7-21)20-4-9-23(10-5-20)31-17-22(28-24(29)11-12-25(28)30)8-1-18-13-15-27-16-14-18/h2-7,9-16,22,29-30H,1,8,17H2
InChIKeyWNHLWPLENCHQGN-UHFFFAOYSA-N
XLogP5.35
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777738
3-(4-Methoxy-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480238
3-(4-Fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480242
US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
N,N-Dimethyl-2-(4-(1-methyl-2-phenyl-3-indolizinyl)phenoxy)ethanamine
CID 389733
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-pyridin-3-yl-2H-chromen-6-ol
CID 155556316
5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
4-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
CID 10636646
3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
CID 10636647
Diethyl-(2-{4-[5-(4-methoxy-phenyl)-pyridin-2-ylethynyl]-phenoxy}-ethyl)-amine
CID 59835766
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol?
The IUPAC name of 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol (CID 54439809) is 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol?
The canonical SMILES for 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol is Oc1ccc(O)n1C(CCc1ccncc1)COc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol?
The InChIKey is WNHLWPLENCHQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c26-21-6-2-19(3-7-21)20-4-9-23(10-5-20)31-17-22(28-24(29)11-12-25(28)30)8-1-18-13-15-27-16-14-18/h2-7,9-16,22,29-30H,1,8,17H2.
What are the key properties of 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol?
1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol has a molecular weight of 418.47 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol is sourced from PubChem (CID 54439809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).