4-chloro-6-[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]pyridine-3-carboxylic acid

C24H17Cl2F3N2O6 — CID 59507387

IUPAC4-chloro-6-[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]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2cc(Cl)c(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)12-3-6-19-18(7-12)31(2)22(34)37-19)14-5-4-13(8-16(14)25)36-20-9-17(26)15(10-30-20)21(32)33/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1
InChIKeyOACOPPFNCYYKRU-QVQLBTGDSA-N
MW557.31 g/mol
LogP5.88
Rot. Bonds6

About 4-chloro-6-[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]pyridine-3-carboxylic acid

4-chloro-6-[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]pyridine-3-carboxylic acid (PubChem CID 59507387) has the molecular formula C24H17Cl2F3N2O6 and a molecular weight of 557.31 g/mol. Its IUPAC name is 4-chloro-6-[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]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[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]pyridine-3-carboxylic acid
PubChem CID59507387
Molecular FormulaC24H17Cl2F3N2O6
Molecular Weight557.31 g/mol
Exact Mass556.04
IUPAC Name4-chloro-6-[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]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2cc(Cl)c(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)12-3-6-19-18(7-12)31(2)22(34)37-19)14-5-4-13(8-16(14)25)36-20-9-17(26)15(10-30-20)21(32)33/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1
InChIKeyOACOPPFNCYYKRU-QVQLBTGDSA-N
XLogP5.88
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.31
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-6-[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]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[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]pyridine-3-carboxylic acid?
The IUPAC name of 4-chloro-6-[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]pyridine-3-carboxylic acid (CID 59507387) is 4-chloro-6-[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]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[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]pyridine-3-carboxylic acid?
The canonical SMILES for 4-chloro-6-[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]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2cc(Cl)c(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 4-chloro-6-[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]pyridine-3-carboxylic acid?
The InChIKey is OACOPPFNCYYKRU-QVQLBTGDSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)12-3-6-19-18(7-12)31(2)22(34)37-19)14-5-4-13(8-16(14)25)36-20-9-17(26)15(10-30-20)21(32)33/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1.
What are the key properties of 4-chloro-6-[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]pyridine-3-carboxylic acid?
4-chloro-6-[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]pyridine-3-carboxylic acid has a molecular weight of 557.31 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[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]pyridine-3-carboxylic acid is sourced from PubChem (CID 59507387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).