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

C23H17F2NO3 — CID 71457268

IUPAC3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol
SMILESCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIInChI=1S/C23H17F2NO3/c1-26-22(17-8-6-15(28)10-20(17)24)12-19(13-2-4-14(27)5-3-13)23(26)18-9-7-16(29)11-21(18)25/h2-12,27-29H,1H3
InChIKeyCFZYNCYGOLEYSU-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.42
Rot. Bonds3

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

3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol (PubChem CID 71457268) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol
PubChem CID71457268
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Name3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol
SMILESCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIInChI=1S/C23H17F2NO3/c1-26-22(17-8-6-15(28)10-20(17)24)12-19(13-2-4-14(27)5-3-13)23(26)18-9-7-16(29)11-21(18)25/h2-12,27-29H,1H3
InChIKeyCFZYNCYGOLEYSU-UHFFFAOYSA-N
XLogP5.42
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.42
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-methylpyrrol-2-yl]phenol?
The IUPAC name of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol (CID 71457268) is 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol?
The canonical SMILES for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol is Cn1c(-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-methylpyrrol-2-yl]phenol?
The InChIKey is CFZYNCYGOLEYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c1-26-22(17-8-6-15(28)10-20(17)24)12-19(13-2-4-14(27)5-3-13)23(26)18-9-7-16(29)11-21(18)25/h2-12,27-29H,1H3.
What are the key properties of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol?
3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-(4-hydroxyphenyl)-1-methylpyrrol-2-yl]phenol has a molecular weight of 393.39 g/mol, XLogP of 5.42, 3 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-methylpyrrol-2-yl]phenol is sourced from PubChem (CID 71457268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).