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

C19H21BO4 — CID 11244224

IUPAC2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(Oc3ccccc3)c(C=O)c2)OC1(C)C
InChIInChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-10-11-17(14(12-15)13-21)22-16-8-6-5-7-9-16/h5-13H,1-4H3
InChIKeyHTMMLSAZSRZIBR-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.59
Rot. Bonds4

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

2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 11244224) has the molecular formula C19H21BO4 and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID11244224
Molecular FormulaC19H21BO4
Molecular Weight324.19 g/mol
Exact Mass324.15
IUPAC Name2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(Oc3ccccc3)c(C=O)c2)OC1(C)C
InChIInChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-10-11-17(14(12-15)13-21)22-16-8-6-5-7-9-16/h5-13H,1-4H3
InChIKeyHTMMLSAZSRZIBR-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 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 11244224) is 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2ccc(Oc3ccccc3)c(C=O)c2)OC1(C)C.
What is the InChIKey of 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is HTMMLSAZSRZIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-10-11-17(14(12-15)13-21)22-16-8-6-5-7-9-16/h5-13H,1-4H3.
What are the key properties of 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 11244224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).