4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid

C23H17ClF3NO4 — CID 68683505

IUPAC4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid
SMILESO=C(CCc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3NO4/c24-20-8-4-15(12-19(20)23(25,26)27)11-16(29)5-1-14-2-6-17(7-3-14)32-18-9-10-28-21(13-18)22(30)31/h2-4,6-10,12-13H,1,5,11H2,(H,30,31)
InChIKeyUSOMARBMKZXVCR-UHFFFAOYSA-N
MW463.84 g/mol
LogP5.99
Rot. Bonds8

About 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid

4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 68683505) has the molecular formula C23H17ClF3NO4 and a molecular weight of 463.84 g/mol. Its IUPAC name is 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid
PubChem CID68683505
Molecular FormulaC23H17ClF3NO4
Molecular Weight463.84 g/mol
Exact Mass463.08
IUPAC Name4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid
SMILESO=C(CCc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3NO4/c24-20-8-4-15(12-19(20)23(25,26)27)11-16(29)5-1-14-2-6-17(7-3-14)32-18-9-10-28-21(13-18)22(30)31/h2-4,6-10,12-13H,1,5,11H2,(H,30,31)
InChIKeyUSOMARBMKZXVCR-UHFFFAOYSA-N
XLogP5.99
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid (CID 68683505) is 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid is O=C(CCc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is USOMARBMKZXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO4/c24-20-8-4-15(12-19(20)23(25,26)27)11-16(29)5-1-14-2-6-17(7-3-14)32-18-9-10-28-21(13-18)22(30)31/h2-4,6-10,12-13H,1,5,11H2,(H,30,31).
What are the key properties of 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid?
4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 463.84 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 68683505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).