methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

C18H21BO4 — CID 154020407

IUPACmethyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-13-9-7-6-8-12(13)10-11-14(15)16(20)21-5/h6-11H,1-5H3
InChIKeyPQMDISQBTFWYQQ-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.93
Rot. Bonds2

About methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (PubChem CID 154020407) has the molecular formula C18H21BO4 and a molecular weight of 312.17 g/mol. Its IUPAC name is methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
PubChem CID154020407
Molecular FormulaC18H21BO4
Molecular Weight312.17 g/mol
Exact Mass312.15
IUPAC Namemethyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-13-9-7-6-8-12(13)10-11-14(15)16(20)21-5/h6-11H,1-5H3
InChIKeyPQMDISQBTFWYQQ-UHFFFAOYSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (CID 154020407) is methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is COC(=O)c1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The InChIKey is PQMDISQBTFWYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-13-9-7-6-8-12(13)10-11-14(15)16(20)21-5/h6-11H,1-5H3.
What are the key properties of methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate has a molecular weight of 312.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 154020407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).