methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C17H24BIO6 — CID 170816452

IUPACmethyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cc(I)c(O)c(OC)c1
InChIInChI=1S/C17H24BIO6/c1-16(2)17(3,4)25-18(24-16)11(9-14(20)23-6)10-7-12(19)15(21)13(8-10)22-5/h7-8,11,21H,9H2,1-6H3
InChIKeyOZVKJSDORDFVNS-UHFFFAOYSA-N
MW462.09 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816452) has the molecular formula C17H24BIO6 and a molecular weight of 462.09 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816452
Molecular FormulaC17H24BIO6
Molecular Weight462.09 g/mol
Exact Mass462.07
IUPAC Namemethyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cc(I)c(O)c(OC)c1
InChIInChI=1S/C17H24BIO6/c1-16(2)17(3,4)25-18(24-16)11(9-14(20)23-6)10-7-12(19)15(21)13(8-10)22-5/h7-8,11,21H,9H2,1-6H3
InChIKeyOZVKJSDORDFVNS-UHFFFAOYSA-N
XLogP3.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.09
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204
methyl 3-[4-(2-methoxyphenyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816112
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794
ethyl 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817046
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
methyl 3-(2,3-dimethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816466
methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816557
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
methyl 3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816111

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816452) is methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cc(I)c(O)c(OC)c1.
What is the InChIKey of methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is OZVKJSDORDFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BIO6/c1-16(2)17(3,4)25-18(24-16)11(9-14(20)23-6)10-7-12(19)15(21)13(8-10)22-5/h7-8,11,21H,9H2,1-6H3.
What are the key properties of methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 462.09 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).