methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

C18H21BO4 — CID 58553362

IUPACmethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(B3OC(C)(C)C(C)(C)O3)c2c1
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-8-6-7-12-9-10-13(11-14(12)15)16(20)21-5/h6-11H,1-5H3
InChIKeyABSSWBWDLCVDKZ-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.93
Rot. Bonds2

About methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (PubChem CID 58553362) has the molecular formula C18H21BO4 and a molecular weight of 312.17 g/mol. Its IUPAC name is methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
PubChem CID58553362
Molecular FormulaC18H21BO4
Molecular Weight312.17 g/mol
Exact Mass312.15
IUPAC Namemethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(B3OC(C)(C)C(C)(C)O3)c2c1
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-8-6-7-12-9-10-13(11-14(12)15)16(20)21-5/h6-11H,1-5H3
InChIKeyABSSWBWDLCVDKZ-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

methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 90206955
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396835

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (CID 58553362) is methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is COC(=O)c1ccc2cccc(B3OC(C)(C)C(C)(C)O3)c2c1.
What is the InChIKey of methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The InChIKey is ABSSWBWDLCVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-8-6-7-12-9-10-13(11-14(12)15)16(20)21-5/h6-11H,1-5H3.
What are the key properties of methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
methyl 8-(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 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 58553362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).