ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate

C21H27BO4 — CID 171990143

IUPACethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)c2ccccc2c1
InChIInChI=1S/C21H27BO4/c1-6-24-19(23)17-13-15-9-7-8-10-18(15)16(14-17)11-12-22-25-20(2,3)21(4,5)26-22/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyPLGMABZDLFOMBP-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.65
Rot. Bonds5

About ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate

ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate (PubChem CID 171990143) has the molecular formula C21H27BO4 and a molecular weight of 354.26 g/mol. Its IUPAC name is ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate
PubChem CID171990143
Molecular FormulaC21H27BO4
Molecular Weight354.26 g/mol
Exact Mass354.20
IUPAC Nameethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)c2ccccc2c1
InChIInChI=1S/C21H27BO4/c1-6-24-19(23)17-13-15-9-7-8-10-18(15)16(14-17)11-12-22-25-20(2,3)21(4,5)26-22/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyPLGMABZDLFOMBP-UHFFFAOYSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.65
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

ethyl 4-[(4-methylphenyl)methyl]naphthalene-2-carboxylate
CID 135069331
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
ethyl 1-hydroxyphenanthrene-3-carboxylate
CID 101488924
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
ethyl 4-butyl-6-nitronaphthalene-2-carboxylate
CID 12002574
diethyl 7-methylnaphthalene-1,3-dicarboxylate
CID 11323625
ethyl fluoranthene-2-carboxylate
CID 158100580
ethyl 3-(3-chloronaphthalen-1-yl)propanoate
CID 175159774
ethyl benzo[e][1]benzofuran-4-carboxylate
CID 139258571
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
ethyl 3-hydrazinylnaphthalene-1-carboxylate
CID 67271150

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate (CID 171990143) is ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate is CCOC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)c2ccccc2c1.
What is the InChIKey of ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate?
The InChIKey is PLGMABZDLFOMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BO4/c1-6-24-19(23)17-13-15-9-7-8-10-18(15)16(14-17)11-12-22-25-20(2,3)21(4,5)26-22/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate?
ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate has a molecular weight of 354.26 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]naphthalene-2-carboxylate is sourced from PubChem (CID 171990143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).