2-chloro-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]phenoxy]benzoic acid

C25H18Cl2F3NO6 — CID 59507386

IUPAC2-chloro-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]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C25H18Cl2F3NO6/c1-12(24(35,25(28,29)30)13-3-8-21-20(9-13)31(2)23(34)37-21)16-6-4-14(10-18(16)26)36-15-5-7-17(22(32)33)19(27)11-15/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1
InChIKeyFAMNTMHLMMEYKG-OIRASMEMSA-N
MW556.32 g/mol
LogP6.48
Rot. Bonds6

About 2-chloro-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]phenoxy]benzoic acid

2-chloro-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]phenoxy]benzoic acid (PubChem CID 59507386) has the molecular formula C25H18Cl2F3NO6 and a molecular weight of 556.32 g/mol. Its IUPAC name is 2-chloro-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]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-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]phenoxy]benzoic acid
PubChem CID59507386
Molecular FormulaC25H18Cl2F3NO6
Molecular Weight556.32 g/mol
Exact Mass555.05
IUPAC Name2-chloro-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]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C25H18Cl2F3NO6/c1-12(24(35,25(28,29)30)13-3-8-21-20(9-13)31(2)23(34)37-21)16-6-4-14(10-18(16)26)36-15-5-7-17(22(32)33)19(27)11-15/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1
InChIKeyFAMNTMHLMMEYKG-OIRASMEMSA-N
XLogP6.48
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.32
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-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]phenoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-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]phenoxy]benzoic acid?
The IUPAC name of 2-chloro-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]phenoxy]benzoic acid (CID 59507386) is 2-chloro-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]phenoxy]benzoic acid.
What is the SMILES notation for 2-chloro-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]phenoxy]benzoic acid?
The canonical SMILES for 2-chloro-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]phenoxy]benzoic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 2-chloro-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]phenoxy]benzoic acid?
The InChIKey is FAMNTMHLMMEYKG-OIRASMEMSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO6/c1-12(24(35,25(28,29)30)13-3-8-21-20(9-13)31(2)23(34)37-21)16-6-4-14(10-18(16)26)36-15-5-7-17(22(32)33)19(27)11-15/h3-12,35H,1-2H3,(H,32,33)/t12-,24-/m1/s1.
What are the key properties of 2-chloro-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]phenoxy]benzoic acid?
2-chloro-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]phenoxy]benzoic acid has a molecular weight of 556.32 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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]phenoxy]benzoic acid is sourced from PubChem (CID 59507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).