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

C19H15ClF3NO5 — CID 66697125

IUPAC3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C19H15ClF3NO5/c1-9(12-5-3-10(16(25)26)7-13(12)20)18(28,19(21,22)23)11-4-6-15-14(8-11)24(2)17(27)29-15/h3-9,28H,1-2H3,(H,25,26)
InChIKeyNLASUEGMHSOVMX-UHFFFAOYSA-N
MW429.78 g/mol
LogP4.04
Rot. Bonds4

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

3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid (PubChem CID 66697125) has the molecular formula C19H15ClF3NO5 and a molecular weight of 429.78 g/mol. Its IUPAC name is 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid
PubChem CID66697125
Molecular FormulaC19H15ClF3NO5
Molecular Weight429.78 g/mol
Exact Mass429.06
IUPAC Name3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C19H15ClF3NO5/c1-9(12-5-3-10(16(25)26)7-13(12)20)18(28,19(21,22)23)11-4-6-15-14(8-11)24(2)17(27)29-15/h3-9,28H,1-2H3,(H,25,26)
InChIKeyNLASUEGMHSOVMX-UHFFFAOYSA-N
XLogP4.04
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid (CID 66697125) is 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid is CC(c1ccc(C(=O)O)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid?
The InChIKey is NLASUEGMHSOVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO5/c1-9(12-5-3-10(16(25)26)7-13(12)20)18(28,19(21,22)23)11-4-6-15-14(8-11)24(2)17(27)29-15/h3-9,28H,1-2H3,(H,25,26).
What are the key properties of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid?
3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid has a molecular weight of 429.78 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid is sourced from PubChem (CID 66697125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).