4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde

C21H23BO5 — CID 88948955

IUPAC4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
SMILESCC1(C)OB(c2ccc(COc3ccc(C=O)cc3C=O)cc2)OC1(C)C
InChIInChI=1S/C21H23BO5/c1-20(2)21(3,4)27-22(26-20)18-8-5-15(6-9-18)14-25-19-10-7-16(12-23)11-17(19)13-24/h5-13H,14H2,1-4H3
InChIKeyLYVKWOMGMLXRFY-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.19
Rot. Bonds6

About 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde (PubChem CID 88948955) has the molecular formula C21H23BO5 and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
PubChem CID88948955
Molecular FormulaC21H23BO5
Molecular Weight366.22 g/mol
Exact Mass366.16
IUPAC Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
SMILESCC1(C)OB(c2ccc(COc3ccc(C=O)cc3C=O)cc2)OC1(C)C
InChIInChI=1S/C21H23BO5/c1-20(2)21(3,4)27-22(26-20)18-8-5-15(6-9-18)14-25-19-10-7-16(12-23)11-17(19)13-24/h5-13H,14H2,1-4H3
InChIKeyLYVKWOMGMLXRFY-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
The IUPAC name of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde (CID 88948955) is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde is CC1(C)OB(c2ccc(COc3ccc(C=O)cc3C=O)cc2)OC1(C)C.
What is the InChIKey of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
The InChIKey is LYVKWOMGMLXRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BO5/c1-20(2)21(3,4)27-22(26-20)18-8-5-15(6-9-18)14-25-19-10-7-16(12-23)11-17(19)13-24/h5-13H,14H2,1-4H3.
What are the key properties of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde has a molecular weight of 366.22 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 88948955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).