3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C26H32B2F2O6 — CID 172776305

IUPAC3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2cc(Cc3cc(B4OC(C)(C)C(C)(C)O4)c(F)cc3F)cc(C(=O)O)c2)OC1(C)C
InChIInChI=1S/C26H32B2F2O6/c1-23(2)24(3,4)34-27(33-23)18-11-15(10-17(12-18)22(31)32)9-16-13-19(21(30)14-20(16)29)28-35-25(5,6)26(7,8)36-28/h10-14H,9H2,1-8H3,(H,31,32)
InChIKeyNQHKSAQTQBRQLO-UHFFFAOYSA-N
MW500.16 g/mol
LogP3.85
Rot. Bonds5

About 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 172776305) has the molecular formula C26H32B2F2O6 and a molecular weight of 500.16 g/mol. Its IUPAC name is 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID172776305
Molecular FormulaC26H32B2F2O6
Molecular Weight500.16 g/mol
Exact Mass500.24
IUPAC Name3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2cc(Cc3cc(B4OC(C)(C)C(C)(C)O4)c(F)cc3F)cc(C(=O)O)c2)OC1(C)C
InChIInChI=1S/C26H32B2F2O6/c1-23(2)24(3,4)34-27(33-23)18-11-15(10-17(12-18)22(31)32)9-16-13-19(21(30)14-20(16)29)28-35-25(5,6)26(7,8)36-28/h10-14H,9H2,1-8H3,(H,31,32)
InChIKeyNQHKSAQTQBRQLO-UHFFFAOYSA-N
XLogP3.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid with MolForge

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Related Compounds

tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155660171
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene
CID 175425236
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877
(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 143635290
tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 168523812
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 141292284
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 172776305) is 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2cc(Cc3cc(B4OC(C)(C)C(C)(C)O4)c(F)cc3F)cc(C(=O)O)c2)OC1(C)C.
What is the InChIKey of 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is NQHKSAQTQBRQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32B2F2O6/c1-23(2)24(3,4)34-27(33-23)18-11-15(10-17(12-18)22(31)32)9-16-13-19(21(30)14-20(16)29)28-35-25(5,6)26(7,8)36-28/h10-14H,9H2,1-8H3,(H,31,32).
What are the key properties of 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 500.16 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 172776305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).