4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol

C25H22FNO3 — CID 71450113

IUPAC4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol
SMILESCCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1
InChIInChI=1S/C25H22FNO3/c1-2-13-27-24(16-3-7-18(28)8-4-16)15-22(21-12-11-20(30)14-23(21)26)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3
InChIKeyBNZOGUSBIKJSRJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP6.16
Rot. Bonds5

About 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol

4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol (PubChem CID 71450113) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol
PubChem CID71450113
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol
SMILESCCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1
InChIInChI=1S/C25H22FNO3/c1-2-13-27-24(16-3-7-18(28)8-4-16)15-22(21-12-11-20(30)14-23(21)26)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3
InChIKeyBNZOGUSBIKJSRJ-UHFFFAOYSA-N
XLogP6.16
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol?
The IUPAC name of 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol (CID 71450113) is 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol.
What is the SMILES notation for 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol?
The canonical SMILES for 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol is CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1.
What is the InChIKey of 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol?
The InChIKey is BNZOGUSBIKJSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-2-13-27-24(16-3-7-18(28)8-4-16)15-22(21-12-11-20(30)14-23(21)26)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3.
What are the key properties of 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol?
4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol has a molecular weight of 403.45 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(4-hydroxyphenyl)-1-propylpyrrol-3-yl]-3-fluorophenol is sourced from PubChem (CID 71450113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).