5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

C26H20ClF4NO6 — CID 66697218

IUPAC5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
SMILESCC(c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO6/c1-13(17-6-4-16(11-19(17)27)38-15-5-7-20(28)18(10-15)24(34)35)25(36,26(29,30)31)14-3-8-21-22(9-14)37-12-23(33)32(21)2/h3-11,13,36H,12H2,1-2H3,(H,34,35)
InChIKeyOKKZEWBYZKYGSR-UHFFFAOYSA-N
MW553.89 g/mol
LogP5.88
Rot. Bonds6

About 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 66697218) has the molecular formula C26H20ClF4NO6 and a molecular weight of 553.89 g/mol. Its IUPAC name is 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
PubChem CID66697218
Molecular FormulaC26H20ClF4NO6
Molecular Weight553.89 g/mol
Exact Mass553.09
IUPAC Name5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
SMILESCC(c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO6/c1-13(17-6-4-16(11-19(17)27)38-15-5-7-20(28)18(10-15)24(34)35)25(36,26(29,30)31)14-3-8-21-22(9-14)37-12-23(33)32(21)2/h3-11,13,36H,12H2,1-2H3,(H,34,35)
InChIKeyOKKZEWBYZKYGSR-UHFFFAOYSA-N
XLogP5.88
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.89
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 66697218) is 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is CC(c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
The InChIKey is OKKZEWBYZKYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO6/c1-13(17-6-4-16(11-19(17)27)38-15-5-7-20(28)18(10-15)24(34)35)25(36,26(29,30)31)14-3-8-21-22(9-14)37-12-23(33)32(21)2/h3-11,13,36H,12H2,1-2H3,(H,34,35).
What are the key properties of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 553.89 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 66697218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).