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

C18H21BO4 — CID 22171326

IUPACmethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-11-10-14(16(20)21-5)12-8-6-7-9-13(12)15/h6-11H,1-5H3
InChIKeyMWKGABJHBKAZOW-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.93
Rot. Bonds2

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

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate (PubChem CID 22171326) has the molecular formula C18H21BO4 and a molecular weight of 312.17 g/mol. Its IUPAC name is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
PubChem CID22171326
Molecular FormulaC18H21BO4
Molecular Weight312.17 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-11-10-14(16(20)21-5)12-8-6-7-9-13(12)15/h6-11H,1-5H3
InChIKeyMWKGABJHBKAZOW-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'}

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Related Compounds

N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486565
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486566
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
The IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate (CID 22171326) is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12.
What is the InChIKey of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
The InChIKey is MWKGABJHBKAZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-11-10-14(16(20)21-5)12-8-6-7-9-13(12)15/h6-11H,1-5H3.
What are the key properties of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 22171326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).