5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C26H20ClF4NO5 — CID 46927678

IUPAC5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO5/c1-13(17-6-3-15(10-19(17)27)14-4-7-20(28)18(9-14)24(34)35)25(36,26(29,30)31)16-5-8-22-21(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m0/s1
InChIKeyXLWYXTAILXDSPW-CANCMXDXSA-N
MW537.89 g/mol
LogP5.75
Rot. Bonds5

About 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46927678) has the molecular formula C26H20ClF4NO5 and a molecular weight of 537.89 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID46927678
Molecular FormulaC26H20ClF4NO5
Molecular Weight537.89 g/mol
Exact Mass537.10
IUPAC Name5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO5/c1-13(17-6-3-15(10-19(17)27)14-4-7-20(28)18(9-14)24(34)35)25(36,26(29,30)31)16-5-8-22-21(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m0/s1
InChIKeyXLWYXTAILXDSPW-CANCMXDXSA-N
XLogP5.75
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.89
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46927678) is 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is XLWYXTAILXDSPW-CANCMXDXSA-N. The full InChI is InChI=1S/C26H20ClF4NO5/c1-13(17-6-3-15(10-19(17)27)14-4-7-20(28)18(9-14)24(34)35)25(36,26(29,30)31)16-5-8-22-21(11-16)32(2)23(33)12-37-22/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m0/s1.
What are the key properties of 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 537.89 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46927678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).