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

C22H27BO4 — CID 142284094

IUPAC3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
SMILESCc1cc(C=O)ccc1OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C22H27BO4/c1-15-12-17(13-24)10-11-20(15)25-14-18-8-7-9-19(16(18)2)23-26-21(3,4)22(5,6)27-23/h7-13H,14H2,1-6H3
InChIKeyGDZHCULSVTVDMD-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.99
Rot. Bonds5

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

3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde (PubChem CID 142284094) has the molecular formula C22H27BO4 and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
PubChem CID142284094
Molecular FormulaC22H27BO4
Molecular Weight366.27 g/mol
Exact Mass366.20
IUPAC Name3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
SMILESCc1cc(C=O)ccc1OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C22H27BO4/c1-15-12-17(13-24)10-11-20(15)25-14-18-8-7-9-19(16(18)2)23-26-21(3,4)22(5,6)27-23/h7-13H,14H2,1-6H3
InChIKeyGDZHCULSVTVDMD-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.99
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 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde (CID 142284094) is 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde is Cc1cc(C=O)ccc1OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?
The InChIKey is GDZHCULSVTVDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO4/c1-15-12-17(13-24)10-11-20(15)25-14-18-8-7-9-19(16(18)2)23-26-21(3,4)22(5,6)27-23/h7-13H,14H2,1-6H3.
What are the key properties of 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?
3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde has a molecular weight of 366.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 142284094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).