5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one

C19H17ClF3NO4 — CID 59507356

IUPAC5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cl)c([C@@H](C)[C@@](O)(c2ccc3oc(=O)n(C)c3c2)C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3NO4/c1-10(13-9-12(27-3)5-6-14(13)20)18(26,19(21,22)23)11-4-7-16-15(8-11)24(2)17(25)28-16/h4-10,26H,1-3H3/t10-,18-/m1/s1
InChIKeyJAYODKWOAPVKIG-MLCYQJTMSA-N
MW415.80 g/mol
LogP4.35
Rot. Bonds4

About 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one

5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 59507356) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID59507356
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cl)c([C@@H](C)[C@@](O)(c2ccc3oc(=O)n(C)c3c2)C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3NO4/c1-10(13-9-12(27-3)5-6-14(13)20)18(26,19(21,22)23)11-4-7-16-15(8-11)24(2)17(25)28-16/h4-10,26H,1-3H3/t10-,18-/m1/s1
InChIKeyJAYODKWOAPVKIG-MLCYQJTMSA-N
XLogP4.35
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 66697003
[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-3-fluorophenyl] methyl carbonate
CID 90004441
methyl 5-[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]pyridine-2-carboxylate
CID 59507428
5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 66697127
5-[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]pyridine-3-carboxylic acid
CID 59507339
[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
CID 90004854
ethyl 5-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoate
CID 91346320
3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 57421263
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46927243
2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 46927241
2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 66697268

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one (CID 59507356) is 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one is COc1ccc(Cl)c([C@@H](C)[C@@](O)(c2ccc3oc(=O)n(C)c3c2)C(F)(F)F)c1.
What is the InChIKey of 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JAYODKWOAPVKIG-MLCYQJTMSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-10(13-9-12(27-3)5-6-14(13)20)18(26,19(21,22)23)11-4-7-16-15(8-11)24(2)17(25)28-16/h4-10,26H,1-3H3/t10-,18-/m1/s1.
What are the key properties of 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 415.80 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 59507356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).