3-[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

C26H21ClF3NO6 — CID 46926842

IUPAC3-[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
SMILESC[C@H](c1ccc(Oc2cccc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO6/c1-14(19-8-7-18(12-20(19)27)37-17-5-3-4-15(10-17)24(33)34)25(35,26(28,29)30)16-6-9-22-21(11-16)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyWSSQBJKXDDTBLH-DLUDVSRJSA-N
MW535.90 g/mol
LogP5.74
Rot. Bonds6

About 3-[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

3-[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 (PubChem CID 46926842) has the molecular formula C26H21ClF3NO6 and a molecular weight of 535.90 g/mol. Its IUPAC name is 3-[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.

Molecular Properties

Compound Name3-[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
PubChem CID46926842
Molecular FormulaC26H21ClF3NO6
Molecular Weight535.90 g/mol
Exact Mass535.10
IUPAC Name3-[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
SMILESC[C@H](c1ccc(Oc2cccc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO6/c1-14(19-8-7-18(12-20(19)27)37-17-5-3-4-15(10-17)24(33)34)25(35,26(28,29)30)16-6-9-22-21(11-16)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyWSSQBJKXDDTBLH-DLUDVSRJSA-N
XLogP5.74
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[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?
The IUPAC name of 3-[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 46926842) is 3-[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.
What is the SMILES notation for 3-[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?
The canonical SMILES for 3-[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 is C[C@H](c1ccc(Oc2cccc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 3-[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?
The InChIKey is WSSQBJKXDDTBLH-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H21ClF3NO6/c1-14(19-8-7-18(12-20(19)27)37-17-5-3-4-15(10-17)24(33)34)25(35,26(28,29)30)16-6-9-22-21(11-16)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m1/s1.
What are the key properties of 3-[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?
3-[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 has a molecular weight of 535.90 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 is sourced from PubChem (CID 46926842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).