2-[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]phenoxy]acetic acid

C26H21ClF3NO6 — CID 59507354

IUPAC2-[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]phenoxy]acetic acid
SMILESC[C@H](c1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO6/c1-14(25(35,26(28,29)30)17-6-10-22-21(12-17)31(2)24(34)37-22)19-9-5-16(11-20(19)27)15-3-7-18(8-4-15)36-13-23(32)33/h3-12,14,35H,13H2,1-2H3,(H,32,33)/t14-,25-/m1/s1
InChIKeySZGQSGDQCPQGCP-DLUDVSRJSA-N
MW535.90 g/mol
LogP5.47
Rot. Bonds7

About 2-[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]phenoxy]acetic acid

2-[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]phenoxy]acetic acid (PubChem CID 59507354) has the molecular formula C26H21ClF3NO6 and a molecular weight of 535.90 g/mol. Its IUPAC name is 2-[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]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[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]phenoxy]acetic acid
PubChem CID59507354
Molecular FormulaC26H21ClF3NO6
Molecular Weight535.90 g/mol
Exact Mass535.10
IUPAC Name2-[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]phenoxy]acetic acid
SMILESC[C@H](c1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO6/c1-14(25(35,26(28,29)30)17-6-10-22-21(12-17)31(2)24(34)37-22)19-9-5-16(11-20(19)27)15-3-7-18(8-4-15)36-13-23(32)33/h3-12,14,35H,13H2,1-2H3,(H,32,33)/t14-,25-/m1/s1
InChIKeySZGQSGDQCPQGCP-DLUDVSRJSA-N
XLogP5.47
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[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]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]phenoxy]acetic acid?
The IUPAC name of 2-[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]phenoxy]acetic acid (CID 59507354) is 2-[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]phenoxy]acetic acid.
What is the SMILES notation for 2-[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]phenoxy]acetic acid?
The canonical SMILES for 2-[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]phenoxy]acetic acid is C[C@H](c1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 2-[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]phenoxy]acetic acid?
The InChIKey is SZGQSGDQCPQGCP-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H21ClF3NO6/c1-14(25(35,26(28,29)30)17-6-10-22-21(12-17)31(2)24(34)37-22)19-9-5-16(11-20(19)27)15-3-7-18(8-4-15)36-13-23(32)33/h3-12,14,35H,13H2,1-2H3,(H,32,33)/t14-,25-/m1/s1.
What are the key properties of 2-[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]phenoxy]acetic acid?
2-[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]phenoxy]acetic acid has a molecular weight of 535.90 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]phenoxy]acetic acid is sourced from PubChem (CID 59507354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).