benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C21H25BO4 — CID 162340793

IUPACbenzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCc1cc(C(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H25BO4/c1-15-13-17(19(23)24-14-16-9-7-6-8-10-16)11-12-18(15)22-25-20(2,3)21(4,5)26-22/h6-13H,14H2,1-5H3
InChIKeyWNTSWDIDENDSPS-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.65
Rot. Bonds4

About benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 162340793) has the molecular formula C21H25BO4 and a molecular weight of 352.24 g/mol. Its IUPAC name is benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namebenzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID162340793
Molecular FormulaC21H25BO4
Molecular Weight352.24 g/mol
Exact Mass352.18
IUPAC Namebenzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCc1cc(C(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H25BO4/c1-15-13-17(19(23)24-14-16-9-7-6-8-10-16)11-12-18(15)22-25-20(2,3)21(4,5)26-22/h6-13H,14H2,1-5H3
InChIKeyWNTSWDIDENDSPS-UHFFFAOYSA-N
XLogP3.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 170991882
benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
CID 57431985
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 162340793) is benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is Cc1cc(C(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is WNTSWDIDENDSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO4/c1-15-13-17(19(23)24-14-16-9-7-6-8-10-16)11-12-18(15)22-25-20(2,3)21(4,5)26-22/h6-13H,14H2,1-5H3.
What are the key properties of benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 352.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 162340793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).