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

C17H23BO5 — CID 142472824

IUPACmethyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC1CC1
InChIInChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)11-6-9-13(15(19)20-5)14(10-11)21-12-7-8-12/h6,9-10,12H,7-8H2,1-5H3
InChIKeyVXIOEMRYSOCWIM-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.31
Rot. Bonds4

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

methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 142472824) has the molecular formula C17H23BO5 and a molecular weight of 318.18 g/mol. Its IUPAC name is methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID142472824
Molecular FormulaC17H23BO5
Molecular Weight318.18 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC1CC1
InChIInChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)11-6-9-13(15(19)20-5)14(10-11)21-12-7-8-12/h6,9-10,12H,7-8H2,1-5H3
InChIKeyVXIOEMRYSOCWIM-UHFFFAOYSA-N
XLogP2.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-cyclopropyloxy-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

methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 57386037
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 178177095
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 142472824) is methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC1CC1.
What is the InChIKey of methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is VXIOEMRYSOCWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)11-6-9-13(15(19)20-5)14(10-11)21-12-7-8-12/h6,9-10,12H,7-8H2,1-5H3.
What are the key properties of methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 318.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 142472824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).