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

C26H19ClF5NO5 — CID 46926675

IUPAC4-[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
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1cc(F)c2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H19ClF5NO5/c1-12(16-5-3-13(7-18(16)27)14-4-6-17(24(35)36)19(28)8-14)25(37,26(30,31)32)15-9-20(29)23-21(10-15)33(2)22(34)11-38-23/h3-10,12,37H,11H2,1-2H3,(H,35,36)/t12-,25-/m0/s1
InChIKeyUUDFCBVKWFDFIR-VDBVYFBLSA-N
MW555.88 g/mol
LogP5.89
Rot. Bonds5

About 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

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 (PubChem CID 46926675) has the molecular formula C26H19ClF5NO5 and a molecular weight of 555.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID46926675
Molecular FormulaC26H19ClF5NO5
Molecular Weight555.88 g/mol
Exact Mass555.09
IUPAC Name4-[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
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1cc(F)c2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H19ClF5NO5/c1-12(16-5-3-13(7-18(16)27)14-4-6-17(24(35)36)19(28)8-14)25(37,26(30,31)32)15-9-20(29)23-21(10-15)33(2)22(34)11-38-23/h3-10,12,37H,11H2,1-2H3,(H,35,36)/t12-,25-/m0/s1
InChIKeyUUDFCBVKWFDFIR-VDBVYFBLSA-N
XLogP5.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.88
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1cc(F)c2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UUDFCBVKWFDFIR-VDBVYFBLSA-N. The full InChI is InChI=1S/C26H19ClF5NO5/c1-12(16-5-3-13(7-18(16)27)14-4-6-17(24(35)36)19(28)8-14)25(37,26(30,31)32)15-9-20(29)23-21(10-15)33(2)22(34)11-38-23/h3-10,12,37H,11H2,1-2H3,(H,35,36)/t12-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 555.88 g/mol, XLogP of 5.89, 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-[(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 is sourced from PubChem (CID 46926675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).