3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol

C25H21F2NO3 — CID 71459076

IUPAC3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol
SMILESCCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIInChI=1S/C25H21F2NO3/c1-2-11-28-24(19-9-7-17(30)12-22(19)26)14-21(15-3-5-16(29)6-4-15)25(28)20-10-8-18(31)13-23(20)27/h3-10,12-14,29-31H,2,11H2,1H3
InChIKeyIZLPIICHZOQKTM-UHFFFAOYSA-N
MW421.44 g/mol
LogP6.29
Rot. Bonds5

About 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol

3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol (PubChem CID 71459076) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol
PubChem CID71459076
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol
SMILESCCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIInChI=1S/C25H21F2NO3/c1-2-11-28-24(19-9-7-17(30)12-22(19)26)14-21(15-3-5-16(29)6-4-15)25(28)20-10-8-18(31)13-23(20)27/h3-10,12-14,29-31H,2,11H2,1H3
InChIKeyIZLPIICHZOQKTM-UHFFFAOYSA-N
XLogP6.29
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol?
The IUPAC name of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol (CID 71459076) is 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol?
The canonical SMILES for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol is CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol?
The InChIKey is IZLPIICHZOQKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO3/c1-2-11-28-24(19-9-7-17(30)12-22(19)26)14-21(15-3-5-16(29)6-4-15)25(28)20-10-8-18(31)13-23(20)27/h3-10,12-14,29-31H,2,11H2,1H3.
What are the key properties of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol?
3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol has a molecular weight of 421.44 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol is sourced from PubChem (CID 71459076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).