methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C22H29BO5 — CID 170816087

IUPACmethyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOc1ccc2ccccc2c1C(CC(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H29BO5/c1-7-26-18-13-12-15-10-8-9-11-16(15)20(18)17(14-19(24)25-6)23-27-21(2,3)22(4,5)28-23/h8-13,17H,7,14H2,1-6H3
InChIKeyFPLIGECVXPRKKC-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.52
Rot. Bonds6

About methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816087) has the molecular formula C22H29BO5 and a molecular weight of 384.28 g/mol. Its IUPAC name is methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816087
Molecular FormulaC22H29BO5
Molecular Weight384.28 g/mol
Exact Mass384.21
IUPAC Namemethyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOc1ccc2ccccc2c1C(CC(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H29BO5/c1-7-26-18-13-12-15-10-8-9-11-16(15)20(18)17(14-19(24)25-6)23-27-21(2,3)22(4,5)28-23/h8-13,17H,7,14H2,1-6H3
InChIKeyFPLIGECVXPRKKC-UHFFFAOYSA-N
XLogP4.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-bromo-2-ethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816479
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816355
methyl 3-(2,3-dimethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816466
methyl 3-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816633
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
methyl 3-[2-(difluoromethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816482
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
methyl 3-(1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816529
methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816087) is methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOc1ccc2ccccc2c1C(CC(=O)OC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is FPLIGECVXPRKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO5/c1-7-26-18-13-12-15-10-8-9-11-16(15)20(18)17(14-19(24)25-6)23-27-21(2,3)22(4,5)28-23/h8-13,17H,7,14H2,1-6H3.
What are the key properties of methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 384.28 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).