2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde

C21H20BFO4 — CID 88901035

IUPAC2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
SMILESCC1(C)OB(c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)OC1(C)C
InChIInChI=1S/C21H20BFO4/c1-20(2)21(3,4)27-22(26-20)14-7-10-18-16(11-14)17(12-24)19(25-18)13-5-8-15(23)9-6-13/h5-12H,1-4H3
InChIKeyWDDKOWUPRWHGSB-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.35
Rot. Bonds3

About 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde

2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde (PubChem CID 88901035) has the molecular formula C21H20BFO4 and a molecular weight of 366.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
PubChem CID88901035
Molecular FormulaC21H20BFO4
Molecular Weight366.20 g/mol
Exact Mass366.14
IUPAC Name2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
SMILESCC1(C)OB(c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)OC1(C)C
InChIInChI=1S/C21H20BFO4/c1-20(2)21(3,4)27-22(26-20)14-7-10-18-16(11-14)17(12-24)19(25-18)13-5-8-15(23)9-6-13/h5-12H,1-4H3
InChIKeyWDDKOWUPRWHGSB-UHFFFAOYSA-N
XLogP4.35
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
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-(4-fluorophenyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
CID 59275475
6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine
CID 144681611
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid
CID 88900747
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde
CID 144727172
2-(4-fluorophenyl)-6-hydroxy-5-propan-2-yloxy-1-benzofuran-3-carbaldehyde
CID 130469029
2-([1]benzofuro[5,4-b][1]benzofuran-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174266516
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde (CID 88901035) is 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde is CC1(C)OB(c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)OC1(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
The InChIKey is WDDKOWUPRWHGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BFO4/c1-20(2)21(3,4)27-22(26-20)14-7-10-18-16(11-14)17(12-24)19(25-18)13-5-8-15(23)9-6-13/h5-12H,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde has a molecular weight of 366.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 88901035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).