3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

C21H26BF5O6 — CID 175806331

IUPAC3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCOc1c(C2C(C(=O)O)OC(C)(C(F)(F)F)C2C)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C21H26BF5O6/c1-9-12(16(17(28)29)31-20(9,6)21(25,26)27)10-8-11(13(23)14(24)15(10)30-7)22-32-18(2,3)19(4,5)33-22/h8-9,12,16H,1-7H3,(H,28,29)
InChIKeyBRXRSBUYCDZNPB-UHFFFAOYSA-N
MW480.24 g/mol
LogP3.80
Rot. Bonds4

About 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 175806331) has the molecular formula C21H26BF5O6 and a molecular weight of 480.24 g/mol. Its IUPAC name is 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID175806331
Molecular FormulaC21H26BF5O6
Molecular Weight480.24 g/mol
Exact Mass480.17
IUPAC Name3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCOc1c(C2C(C(=O)O)OC(C)(C(F)(F)F)C2C)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C21H26BF5O6/c1-9-12(16(17(28)29)31-20(9,6)21(25,26)27)10-8-11(13(23)14(24)15(10)30-7)22-32-18(2,3)19(4,5)33-22/h8-9,12,16H,1-7H3,(H,28,29)
InChIKeyBRXRSBUYCDZNPB-UHFFFAOYSA-N
XLogP3.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid with MolForge

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Related Compounds

3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid
CID 167212513
(2R,3S,4S,5R)-3-[2-[deuterio(difluoro)methoxy]-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 178075896
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539928
(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 172526801
(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159084
4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047000
(2R,3S,4S,5R)-3-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 171478534
(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 176905075
(2R,3S,4S,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160437
methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 159086042
methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175542270

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 175806331) is 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is COc1c(C2C(C(=O)O)OC(C)(C(F)(F)F)C2C)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F.
What is the InChIKey of 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is BRXRSBUYCDZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BF5O6/c1-9-12(16(17(28)29)31-20(9,6)21(25,26)27)10-8-11(13(23)14(24)15(10)30-7)22-32-18(2,3)19(4,5)33-22/h8-9,12,16H,1-7H3,(H,28,29).
What are the key properties of 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 480.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 175806331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).