methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C23H26BBrO6 — CID 175410296

IUPACmethyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(COCc2c(Br)cccc2C=O)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H26BBrO6/c1-22(2)23(3,4)31-24(30-22)19-11-15(21(27)28-5)9-10-17(19)13-29-14-18-16(12-26)7-6-8-20(18)25/h6-12H,13-14H2,1-5H3
InChIKeyJCYJJSOMXGBBPQ-UHFFFAOYSA-N
MW489.17 g/mol
LogP4.06
Rot. Bonds7

About methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 175410296) has the molecular formula C23H26BBrO6 and a molecular weight of 489.17 g/mol. Its IUPAC name is methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID175410296
Molecular FormulaC23H26BBrO6
Molecular Weight489.17 g/mol
Exact Mass488.10
IUPAC Namemethyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(COCc2c(Br)cccc2C=O)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H26BBrO6/c1-22(2)23(3,4)31-24(30-22)19-11-15(21(27)28-5)9-10-17(19)13-29-14-18-16(12-26)7-6-8-20(18)25/h6-12H,13-14H2,1-5H3
InChIKeyJCYJJSOMXGBBPQ-UHFFFAOYSA-N
XLogP4.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.17
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
CID 61390817
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 90206955
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 175410296) is methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(COCc2c(Br)cccc2C=O)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is JCYJJSOMXGBBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BBrO6/c1-22(2)23(3,4)31-24(30-22)19-11-15(21(27)28-5)9-10-17(19)13-29-14-18-16(12-26)7-6-8-20(18)25/h6-12H,13-14H2,1-5H3.
What are the key properties of methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 489.17 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-6-formylphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 175410296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).