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

C15H17BO4 — CID 167734414

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde
SMILESCC1(C)OB(c2cc3cc(C=O)ccc3o2)OC1(C)C
InChIInChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)13-8-11-7-10(9-17)5-6-12(11)18-13/h5-9H,1-4H3
InChIKeyWDAPMGYQHVAQAF-UHFFFAOYSA-N
MW272.11 g/mol
LogP2.54
Rot. Bonds2

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

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde (PubChem CID 167734414) has the molecular formula C15H17BO4 and a molecular weight of 272.11 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde
PubChem CID167734414
Molecular FormulaC15H17BO4
Molecular Weight272.11 g/mol
Exact Mass272.12
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde
SMILESCC1(C)OB(c2cc3cc(C=O)ccc3o2)OC1(C)C
InChIInChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)13-8-11-7-10(9-17)5-6-12(11)18-13/h5-9H,1-4H3
InChIKeyWDAPMGYQHVAQAF-UHFFFAOYSA-N
XLogP2.54
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 52.54
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

1-benzofuran-2,5-dicarbaldehyde
CID 18349269
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
2-propyl-1-benzofuran-5-carbaldehyde
CID 139928925
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbaldehyde
CID 86623715
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
CID 131166925
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
CID 88948955
2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde
CID 171662158
naphthalene-2,6-dicarbaldehyde
CID 159038637
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
CID 142284094
3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
CID 177232086
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde (CID 167734414) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde is CC1(C)OB(c2cc3cc(C=O)ccc3o2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde?
The InChIKey is WDAPMGYQHVAQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)13-8-11-7-10(9-17)5-6-12(11)18-13/h5-9H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde has a molecular weight of 272.11 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 167734414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).