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

C22H27BO4 — CID 58696140

IUPAC1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone
SMILESCc1ccc(C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)c1
InChIInChI=1S/C22H27BO4/c1-15-7-12-19(16(2)13-15)20(24)14-25-18-10-8-17(9-11-18)23-26-21(3,4)22(5,6)27-23/h7-13H,14H2,1-6H3
InChIKeySVYFLUJVHILIJB-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.86
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone (PubChem CID 58696140) has the molecular formula C22H27BO4 and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone
PubChem CID58696140
Molecular FormulaC22H27BO4
Molecular Weight366.27 g/mol
Exact Mass366.20
IUPAC Name1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone
SMILESCc1ccc(C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)c1
InChIInChI=1S/C22H27BO4/c1-15-7-12-19(16(2)13-15)20(24)14-25-18-10-8-17(9-11-18)23-26-21(3,4)22(5,6)27-23/h7-13H,14H2,1-6H3
InChIKeySVYFLUJVHILIJB-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-2-(4-iodophenoxy)ethanone
CID 60626805
1-(2,4-dimethylphenyl)-2-(4-phenoxyphenoxy)ethanone
CID 2462834
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
1-(2,4-dimethylphenyl)-2-(3-ethoxyphenoxy)ethanone
CID 62338468
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
1-(2,4-dimethylphenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412068
1-(2,4-dimethylphenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413909
2-(4-bromophenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 55027185
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 112778164
1-(2,5-dimethylphenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624137

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone (CID 58696140) is 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone is Cc1ccc(C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone?
The InChIKey is SVYFLUJVHILIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO4/c1-15-7-12-19(16(2)13-15)20(24)14-25-18-10-8-17(9-11-18)23-26-21(3,4)22(5,6)27-23/h7-13H,14H2,1-6H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone?
1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone has a molecular weight of 366.27 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone is sourced from PubChem (CID 58696140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).