4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde

C19H21BO4 — CID 167740881

IUPAC4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
SMILESCC1(C)OB(c2cccc(Oc3ccc(C=O)cc3)c2)OC1(C)C
InChIInChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-6-5-7-17(12-15)22-16-10-8-14(13-21)9-11-16/h5-13H,1-4H3
InChIKeyLRKQWNRFVWVYQW-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.59
Rot. Bonds4

About 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde (PubChem CID 167740881) has the molecular formula C19H21BO4 and a molecular weight of 324.19 g/mol. Its IUPAC name is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
PubChem CID167740881
Molecular FormulaC19H21BO4
Molecular Weight324.19 g/mol
Exact Mass324.15
IUPAC Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
SMILESCC1(C)OB(c2cccc(Oc3ccc(C=O)cc3)c2)OC1(C)C
InChIInChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-6-5-7-17(12-15)22-16-10-8-14(13-21)9-11-16/h5-13H,1-4H3
InChIKeyLRKQWNRFVWVYQW-UHFFFAOYSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde?
The IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde (CID 167740881) is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde.
What is the SMILES notation for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde?
The canonical SMILES for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde is CC1(C)OB(c2cccc(Oc3ccc(C=O)cc3)c2)OC1(C)C.
What is the InChIKey of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde?
The InChIKey is LRKQWNRFVWVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-6-5-7-17(12-15)22-16-10-8-14(13-21)9-11-16/h5-13H,1-4H3.
What are the key properties of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde?
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde has a molecular weight of 324.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde is sourced from PubChem (CID 167740881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).