ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate

C25H41BO6 — CID 142927147

IUPACethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate
SMILESCC.CC.CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(C)o1
InChIInChI=1S/C14H21BO3.C7H8O3.2C2H6/c1-6-16-12-9-7-11(8-10-12)15-17-13(2,3)14(4,5)18-15;1-5-3-4-6(10-5)7(8)9-2;2*1-2/h7-10H,6H2,1-5H3;3-4H,1-2H3;2*1-2H3
InChIKeyOJDBWXFEIKREQX-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.81
Rot. Bonds4

About ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate

ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate (PubChem CID 142927147) has the molecular formula C25H41BO6 and a molecular weight of 448.41 g/mol. Its IUPAC name is ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate
PubChem CID142927147
Molecular FormulaC25H41BO6
Molecular Weight448.41 g/mol
Exact Mass448.30
IUPAC Nameethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate
SMILESCC.CC.CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(C)o1
InChIInChI=1S/C14H21BO3.C7H8O3.2C2H6/c1-6-16-12-9-7-11(8-10-12)15-17-13(2,3)14(4,5)18-15;1-5-3-4-6(10-5)7(8)9-2;2*1-2/h7-10H,6H2,1-5H3;3-4H,1-2H3;2*1-2H3
InChIKeyOJDBWXFEIKREQX-UHFFFAOYSA-N
XLogP5.81
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 46739337
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
N-[2-(4-ethoxyanilino)-2-oxoethyl]-5-methylfuran-2-carboxamide
CID 2991250
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
4,4,5,5-tetramethyl-2-[4-(2-methylidenebutoxy)phenyl]-1,3,2-dioxaborolane
CID 79662510
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71226750
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 178177095
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate?
The IUPAC name of ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate (CID 142927147) is ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate?
The canonical SMILES for ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate is CC.CC.CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(C)o1.
What is the InChIKey of ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate?
The InChIKey is OJDBWXFEIKREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3.C7H8O3.2C2H6/c1-6-16-12-9-7-11(8-10-12)15-17-13(2,3)14(4,5)18-15;1-5-3-4-6(10-5)7(8)9-2;2*1-2/h7-10H,6H2,1-5H3;3-4H,1-2H3;2*1-2H3.
What are the key properties of ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate?
ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate has a molecular weight of 448.41 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 142927147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).