methyl 4-diphenylboranylbenzoate

C20H17BO2 — CID 174031227

IUPACmethyl 4-diphenylboranylbenzoate
SMILESCOC(=O)c1ccc(B(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17BO2/c1-23-20(22)16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyLTMVLTUZMJFYBT-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.99
Rot. Bonds4

About methyl 4-diphenylboranylbenzoate

methyl 4-diphenylboranylbenzoate (PubChem CID 174031227) has the molecular formula C20H17BO2 and a molecular weight of 300.17 g/mol. Its IUPAC name is methyl 4-diphenylboranylbenzoate.

Molecular Properties

Compound Namemethyl 4-diphenylboranylbenzoate
PubChem CID174031227
Molecular FormulaC20H17BO2
Molecular Weight300.17 g/mol
Exact Mass300.13
IUPAC Namemethyl 4-diphenylboranylbenzoate
SMILESCOC(=O)c1ccc(B(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17BO2/c1-23-20(22)16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyLTMVLTUZMJFYBT-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
anisole;methyl 4-methoxybenzoate
CID 158093995
ethane;methoxymethane;methyl benzoate
CID 90999424
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl benzoate azide
CID 161139797
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methane;methyl 4-anilinobenzoate
CID 160948347
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
bromobenzene;methyl benzoate
CID 175243928
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-diphenylboranylbenzoate?
The IUPAC name of methyl 4-diphenylboranylbenzoate (CID 174031227) is methyl 4-diphenylboranylbenzoate.
What is the SMILES notation for methyl 4-diphenylboranylbenzoate?
The canonical SMILES for methyl 4-diphenylboranylbenzoate is COC(=O)c1ccc(B(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-diphenylboranylbenzoate?
The InChIKey is LTMVLTUZMJFYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BO2/c1-23-20(22)16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of methyl 4-diphenylboranylbenzoate?
methyl 4-diphenylboranylbenzoate has a molecular weight of 300.17 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diphenylboranylbenzoate is sourced from PubChem (CID 174031227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).