3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

C26H20F3NO4 — CID 166780301

IUPAC3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc(F)cc(O)c23)c(F)c1
InChIInChI=1S/C26H20F3NO4/c27-16-2-4-18(5-3-16)30-21-12-17(28)13-22(31)24(21)23(25(30)14-7-9-34-10-8-14)19-6-1-15(26(32)33)11-20(19)29/h1-6,11-14,31H,7-10H2,(H,32,33)
InChIKeyUYLZMUXJYIKJCK-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.01
Rot. Bonds4

About 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 166780301) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID166780301
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc(F)cc(O)c23)c(F)c1
InChIInChI=1S/C26H20F3NO4/c27-16-2-4-18(5-3-16)30-21-12-17(28)13-22(31)24(21)23(25(30)14-7-9-34-10-8-14)19-6-1-15(26(32)33)11-20(19)29/h1-6,11-14,31H,7-10H2,(H,32,33)
InChIKeyUYLZMUXJYIKJCK-UHFFFAOYSA-N
XLogP6.01
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 166780301) is 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc(F)cc(O)c23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is UYLZMUXJYIKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-16-2-4-18(5-3-16)30-21-12-17(28)13-22(31)24(21)23(25(30)14-7-9-34-10-8-14)19-6-1-15(26(32)33)11-20(19)29/h1-6,11-14,31H,7-10H2,(H,32,33).
What are the key properties of 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 467.44 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 166780301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).