methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

C18H21BO4 — CID 53217133

IUPACmethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15/h6-11H,1-5H3
InChIKeyWEDOOEMXFXWHAU-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.93
Rot. Bonds2

About methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (PubChem CID 53217133) has the molecular formula C18H21BO4 and a molecular weight of 312.17 g/mol. Its IUPAC name is methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
PubChem CID53217133
Molecular FormulaC18H21BO4
Molecular Weight312.17 g/mol
Exact Mass312.15
IUPAC Namemethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15/h6-11H,1-5H3
InChIKeyWEDOOEMXFXWHAU-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

6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 160725400
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
CID 159025030
CID 159025030
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (CID 53217133) is methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.
What is the InChIKey of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The InChIKey is WEDOOEMXFXWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15/h6-11H,1-5H3.
What are the key properties of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
methyl 6-(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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 53217133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).