benzyl 4-dimethylboranylbenzoate

C16H17BO2 — CID 58436969

IUPACbenzyl 4-dimethylboranylbenzoate
SMILESCB(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17BO2/c1-17(2)15-10-8-14(9-11-15)16(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyBZNMFJSZPFZXGP-UHFFFAOYSA-N
MW252.12 g/mol
LogP3.01
Rot. Bonds4

About benzyl 4-dimethylboranylbenzoate

benzyl 4-dimethylboranylbenzoate (PubChem CID 58436969) has the molecular formula C16H17BO2 and a molecular weight of 252.12 g/mol. Its IUPAC name is benzyl 4-dimethylboranylbenzoate.

Molecular Properties

Compound Namebenzyl 4-dimethylboranylbenzoate
PubChem CID58436969
Molecular FormulaC16H17BO2
Molecular Weight252.12 g/mol
Exact Mass252.13
IUPAC Namebenzyl 4-dimethylboranylbenzoate
SMILESCB(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17BO2/c1-17(2)15-10-8-14(9-11-15)16(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyBZNMFJSZPFZXGP-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 53.01
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

benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
CID 175789859
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695

Frequently Asked Questions

What is the IUPAC name of benzyl 4-dimethylboranylbenzoate?
The IUPAC name of benzyl 4-dimethylboranylbenzoate (CID 58436969) is benzyl 4-dimethylboranylbenzoate.
What is the SMILES notation for benzyl 4-dimethylboranylbenzoate?
The canonical SMILES for benzyl 4-dimethylboranylbenzoate is CB(C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-dimethylboranylbenzoate?
The InChIKey is BZNMFJSZPFZXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2/c1-17(2)15-10-8-14(9-11-15)16(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of benzyl 4-dimethylboranylbenzoate?
benzyl 4-dimethylboranylbenzoate has a molecular weight of 252.12 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-dimethylboranylbenzoate is sourced from PubChem (CID 58436969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).