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

C25H20F3NO3 — CID 71460882

IUPAC4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol
SMILESCCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1F
InChIInChI=1S/C25H20F3NO3/c1-2-9-29-24(18-7-4-15(31)11-22(18)27)13-20(17-6-3-14(30)10-21(17)26)25(29)19-8-5-16(32)12-23(19)28/h3-8,10-13,30-32H,2,9H2,1H3
InChIKeyLSPMQVTZNPQXAR-UHFFFAOYSA-N
MW439.43 g/mol
LogP6.43
Rot. Bonds5

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

4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol (PubChem CID 71460882) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol
PubChem CID71460882
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol
SMILESCCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1F
InChIInChI=1S/C25H20F3NO3/c1-2-9-29-24(18-7-4-15(31)11-22(18)27)13-20(17-6-3-14(30)10-21(17)26)25(29)19-8-5-16(32)12-23(19)28/h3-8,10-13,30-32H,2,9H2,1H3
InChIKeyLSPMQVTZNPQXAR-UHFFFAOYSA-N
XLogP6.43
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol?
The IUPAC name of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol (CID 71460882) is 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol.
What is the SMILES notation for 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol?
The canonical SMILES for 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol is CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1F.
What is the InChIKey of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol?
The InChIKey is LSPMQVTZNPQXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3/c1-2-9-29-24(18-7-4-15(31)11-22(18)27)13-20(17-6-3-14(30)10-21(17)26)25(29)19-8-5-16(32)12-23(19)28/h3-8,10-13,30-32H,2,9H2,1H3.
What are the key properties of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol?
4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol has a molecular weight of 439.43 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol is sourced from PubChem (CID 71460882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).