[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C19H21BF2O4 — CID 131697654

IUPAC[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccccc1-c1cc(F)c(C=O)cc1F
InChIInChI=1S/C19H21BF2O4/c1-18(2,24)19(3,4)26-20(25)15-8-6-5-7-13(15)14-10-16(21)12(11-23)9-17(14)22/h5-11,24-25H,1-4H3
InChIKeyPXMDGTMKEBBLGO-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.70
Rot. Bonds6

About [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 131697654) has the molecular formula C19H21BF2O4 and a molecular weight of 362.18 g/mol. Its IUPAC name is [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID131697654
Molecular FormulaC19H21BF2O4
Molecular Weight362.18 g/mol
Exact Mass362.15
IUPAC Name[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccccc1-c1cc(F)c(C=O)cc1F
InChIInChI=1S/C19H21BF2O4/c1-18(2,24)19(3,4)26-20(25)15-8-6-5-7-13(15)14-10-16(21)12(11-23)9-17(14)22/h5-11,24-25H,1-4H3
InChIKeyPXMDGTMKEBBLGO-UHFFFAOYSA-N
XLogP2.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 87381434
3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
CID 56844728
(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67256624
(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844968
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
CID 67067513
(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 51358279
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-8-ylborinic acid
CID 51358263
(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 51358216
(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90014189
4-fluoro-3-(2-formylphenyl)benzoic acid
CID 53225111
[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 121005344
[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75492942

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 131697654) is [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccccc1-c1cc(F)c(C=O)cc1F.
What is the InChIKey of [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is PXMDGTMKEBBLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BF2O4/c1-18(2,24)19(3,4)26-20(25)15-8-6-5-7-13(15)14-10-16(21)12(11-23)9-17(14)22/h5-11,24-25H,1-4H3.
What are the key properties of [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 362.18 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 131697654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).