4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C26H20ClF4NO5 — CID 46926754

IUPAC4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1cccc2c1OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO5/c1-13(16-8-6-14(10-19(16)27)15-7-9-17(24(34)35)20(28)11-15)25(36,26(29,30)31)18-4-3-5-21-23(18)37-12-22(33)32(21)2/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m1/s1
InChIKeyYRVXMGPZHUBMKM-YMXBGEKHSA-N
MW537.89 g/mol
LogP5.75
Rot. Bonds5

About 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46926754) has the molecular formula C26H20ClF4NO5 and a molecular weight of 537.89 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID46926754
Molecular FormulaC26H20ClF4NO5
Molecular Weight537.89 g/mol
Exact Mass537.10
IUPAC Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1cccc2c1OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO5/c1-13(16-8-6-14(10-19(16)27)15-7-9-17(24(34)35)20(28)11-15)25(36,26(29,30)31)18-4-3-5-21-23(18)37-12-22(33)32(21)2/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m1/s1
InChIKeyYRVXMGPZHUBMKM-YMXBGEKHSA-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 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46926754) is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1cccc2c1OCC(=O)N2C)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is YRVXMGPZHUBMKM-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H20ClF4NO5/c1-13(16-8-6-14(10-19(16)27)15-7-9-17(24(34)35)20(28)11-15)25(36,26(29,30)31)18-4-3-5-21-23(18)37-12-22(33)32(21)2/h3-11,13,36H,12H2,1-2H3,(H,34,35)/t13-,25-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-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 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46926754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).