4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

C25H19Cl2F3N2O6 — CID 66697324

IUPAC4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
SMILESCC(c1ccc(Oc2cc(Cl)c(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C25H19Cl2F3N2O6/c1-12(15-5-4-14(8-17(15)26)38-21-9-18(27)16(10-31-21)23(34)35)24(36,25(28,29)30)13-3-6-20-19(7-13)32(2)22(33)11-37-20/h3-10,12,36H,11H2,1-2H3,(H,34,35)
InChIKeyYYQHLJPTALOOFT-UHFFFAOYSA-N
MW571.34 g/mol
LogP5.79
Rot. Bonds6

About 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 66697324) has the molecular formula C25H19Cl2F3N2O6 and a molecular weight of 571.34 g/mol. Its IUPAC name is 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
PubChem CID66697324
Molecular FormulaC25H19Cl2F3N2O6
Molecular Weight571.34 g/mol
Exact Mass570.06
IUPAC Name4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
SMILESCC(c1ccc(Oc2cc(Cl)c(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C25H19Cl2F3N2O6/c1-12(15-5-4-14(8-17(15)26)38-21-9-18(27)16(10-31-21)23(34)35)24(36,25(28,29)30)13-3-6-20-19(7-13)32(2)22(33)11-37-20/h3-10,12,36H,11H2,1-2H3,(H,34,35)
InChIKeyYYQHLJPTALOOFT-UHFFFAOYSA-N
XLogP5.79
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.34
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-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-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (CID 66697324) is 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is CC(c1ccc(Oc2cc(Cl)c(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is YYQHLJPTALOOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O6/c1-12(15-5-4-14(8-17(15)26)38-21-9-18(27)16(10-31-21)23(34)35)24(36,25(28,29)30)13-3-6-20-19(7-13)32(2)22(33)11-37-20/h3-10,12,36H,11H2,1-2H3,(H,34,35).
What are the key properties of 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?
4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 571.34 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 66697324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).