ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate

C17H19BO4 — CID 174004081

IUPACethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
SMILESCCOC(=O)c1cccc2cccc(B3OCC(C)(C)O3)c12
InChIInChI=1S/C17H19BO4/c1-4-20-16(19)13-9-5-7-12-8-6-10-14(15(12)13)18-21-11-17(2,3)22-18/h5-10H,4,11H2,1-3H3
InChIKeyYZCWNVJMCZWHRW-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.54
Rot. Bonds3

About ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate

ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate (PubChem CID 174004081) has the molecular formula C17H19BO4 and a molecular weight of 298.15 g/mol. Its IUPAC name is ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
PubChem CID174004081
Molecular FormulaC17H19BO4
Molecular Weight298.15 g/mol
Exact Mass298.14
IUPAC Nameethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
SMILESCCOC(=O)c1cccc2cccc(B3OCC(C)(C)O3)c12
InChIInChI=1S/C17H19BO4/c1-4-20-16(19)13-9-5-7-12-8-6-10-14(15(12)13)18-21-11-17(2,3)22-18/h5-10H,4,11H2,1-3H3
InChIKeyYZCWNVJMCZWHRW-UHFFFAOYSA-N
XLogP2.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.54
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

bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
CID 175030972
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18987813
ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
CID 171613571
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
ethyl chrysene-1-carboxylate
CID 86251232
ethyl 2-pyren-1-ylbenzoate
CID 58219965

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
The IUPAC name of ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate (CID 174004081) is ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate is CCOC(=O)c1cccc2cccc(B3OCC(C)(C)O3)c12.
What is the InChIKey of ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
The InChIKey is YZCWNVJMCZWHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO4/c1-4-20-16(19)13-9-5-7-12-8-6-10-14(15(12)13)18-21-11-17(2,3)22-18/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate?
ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate has a molecular weight of 298.15 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 174004081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).