3-[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]-4-fluorobenzoic acid

C26H20ClF4NO5 — CID 46927748

IUPAC3-[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]-4-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2cc(C(=O)O)ccc2F)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO5/c1-13(17-6-3-14(10-19(17)27)18-9-15(24(34)35)4-7-20(18)28)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
InChIKeyFBIIYIUAROBIPQ-CANCMXDXSA-N
MW537.89 g/mol
LogP5.75
Rot. Bonds5

About 3-[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]-4-fluorobenzoic acid

3-[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]-4-fluorobenzoic acid (PubChem CID 46927748) has the molecular formula C26H20ClF4NO5 and a molecular weight of 537.89 g/mol. Its IUPAC name is 3-[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]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[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]-4-fluorobenzoic acid
PubChem CID46927748
Molecular FormulaC26H20ClF4NO5
Molecular Weight537.89 g/mol
Exact Mass537.10
IUPAC Name3-[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]-4-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2cc(C(=O)O)ccc2F)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H20ClF4NO5/c1-13(17-6-3-14(10-19(17)27)18-9-15(24(34)35)4-7-20(18)28)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
InChIKeyFBIIYIUAROBIPQ-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 3-[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]-4-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-(Carboxymethyl)phenoxy]ethyl]-4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 44315800
Methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126473879
5-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-propyl]-phenoxy}-2-fluoro-benzoic acid
CID 46909128
4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 46926675
ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate
CID 46926676
2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid
CID 46926677
methyl 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-fluorobenzoate
CID 46926753
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
5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46926755
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46926838
2-chloro-5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]benzoic acid
CID 46926839
2-chloro-4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]benzoic acid
CID 46926840

Frequently Asked Questions

What is the IUPAC name of 3-[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]-4-fluorobenzoic acid?
The IUPAC name of 3-[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]-4-fluorobenzoic acid (CID 46927748) is 3-[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]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[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]-4-fluorobenzoic acid?
The canonical SMILES for 3-[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]-4-fluorobenzoic acid is C[C@@H](c1ccc(-c2cc(C(=O)O)ccc2F)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 3-[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]-4-fluorobenzoic acid?
The InChIKey is FBIIYIUAROBIPQ-CANCMXDXSA-N. The full InChI is InChI=1S/C26H20ClF4NO5/c1-13(17-6-3-14(10-19(17)27)18-9-15(24(34)35)4-7-20(18)28)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 3-[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]-4-fluorobenzoic acid?
3-[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]-4-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 3-[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]-4-fluorobenzoic acid is sourced from PubChem (CID 46927748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).