ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate

C16H23BO5 — CID 123430016

IUPACethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(B(OC)OC)cc2)CCOCC1
InChIInChI=1S/C16H23BO5/c1-4-22-15(18)16(9-11-21-12-10-16)13-5-7-14(8-6-13)17(19-2)20-3/h5-8H,4,9-12H2,1-3H3
InChIKeyCCONPRCSSQITAN-UHFFFAOYSA-N
MW306.17 g/mol
LogP1.29
Rot. Bonds6

About ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate

ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate (PubChem CID 123430016) has the molecular formula C16H23BO5 and a molecular weight of 306.17 g/mol. Its IUPAC name is ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate
PubChem CID123430016
Molecular FormulaC16H23BO5
Molecular Weight306.17 g/mol
Exact Mass306.16
IUPAC Nameethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(B(OC)OC)cc2)CCOCC1
InChIInChI=1S/C16H23BO5/c1-4-22-15(18)16(9-11-21-12-10-16)13-5-7-14(8-6-13)17(19-2)20-3/h5-8H,4,9-12H2,1-3H3
InChIKeyCCONPRCSSQITAN-UHFFFAOYSA-N
XLogP1.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.29
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

ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate
CID 58538522
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
CID 177063779
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
(2-amino-2-oxoethyl) 4-(4-chlorophenyl)oxane-4-carboxylate
CID 47396822
diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate
CID 67099404
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate?
The IUPAC name of ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate (CID 123430016) is ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate?
The canonical SMILES for ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate is CCOC(=O)C1(c2ccc(B(OC)OC)cc2)CCOCC1.
What is the InChIKey of ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate?
The InChIKey is CCONPRCSSQITAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO5/c1-4-22-15(18)16(9-11-21-12-10-16)13-5-7-14(8-6-13)17(19-2)20-3/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate?
ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate has a molecular weight of 306.17 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate is sourced from PubChem (CID 123430016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).