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

C25H18ClF4NO5 — CID 59507305

IUPAC4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C25H18ClF4NO5/c1-12(16-6-3-13(9-18(16)26)14-4-7-17(22(32)33)19(27)10-14)24(35,25(28,29)30)15-5-8-21-20(11-15)31(2)23(34)36-21/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1
InChIKeyILAMHHJHSLBEBC-OIRASMEMSA-N
MW523.87 g/mol
LogP5.84
Rot. Bonds5

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

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59507305) has the molecular formula C25H18ClF4NO5 and a molecular weight of 523.87 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID59507305
Molecular FormulaC25H18ClF4NO5
Molecular Weight523.87 g/mol
Exact Mass523.08
IUPAC Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C25H18ClF4NO5/c1-12(16-6-3-13(9-18(16)26)14-4-7-17(22(32)33)19(27)10-14)24(35,25(28,29)30)15-5-8-21-20(11-15)31(2)23(34)36-21/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1
InChIKeyILAMHHJHSLBEBC-OIRASMEMSA-N
XLogP5.84
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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
2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 46926920
4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 46926921
5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 46926999
methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate
CID 46927002
4-[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]benzoic acid
CID 46927531
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]benzoic acid
CID 46927532
2-[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]benzoic acid
CID 46927605
methyl 4-[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-fluorobenzoate
CID 46927606
4-[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 46927607
methyl 2-chloro-4-[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]benzoate
CID 46927609
2-chloro-4-[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]benzoic acid
CID 46927677

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59507305) is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-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-(3-methyl-2-oxo-1,3-benzoxazol-5-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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is ILAMHHJHSLBEBC-OIRASMEMSA-N. The full InChI is InChI=1S/C25H18ClF4NO5/c1-12(16-6-3-13(9-18(16)26)14-4-7-17(22(32)33)19(27)10-14)24(35,25(28,29)30)15-5-8-21-20(11-15)31(2)23(34)36-21/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 523.87 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59507305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).