[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid

C14H21BO5 — CID 65327500

IUPAC[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCC2CCOCC2)c1
InChIInChI=1S/C14H21BO5/c1-18-13-2-3-14(15(16)17)12(8-13)10-20-9-11-4-6-19-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyHWANVZSMSPTONN-UHFFFAOYSA-N
MW280.13 g/mol
LogP0.32
Rot. Bonds6

About [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid

[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid (PubChem CID 65327500) has the molecular formula C14H21BO5 and a molecular weight of 280.13 g/mol. Its IUPAC name is [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
PubChem CID65327500
Molecular FormulaC14H21BO5
Molecular Weight280.13 g/mol
Exact Mass280.15
IUPAC Name[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCC2CCOCC2)c1
InChIInChI=1S/C14H21BO5/c1-18-13-2-3-14(15(16)17)12(8-13)10-20-9-11-4-6-19-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyHWANVZSMSPTONN-UHFFFAOYSA-N
XLogP0.32
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
CID 65327740
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323803
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 65327539
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65327680
[6-(oxan-4-ylmethoxy)naphthalen-2-yl]boronic acid
CID 62386802
2-(oxan-4-ylmethoxymethyl)benzoic acid
CID 55134340
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 107754343
[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid
CID 62382655

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid (CID 65327500) is [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid is COc1ccc(B(O)O)c(COCC2CCOCC2)c1.
What is the InChIKey of [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid?
The InChIKey is HWANVZSMSPTONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO5/c1-18-13-2-3-14(15(16)17)12(8-13)10-20-9-11-4-6-19-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3.
What are the key properties of [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid?
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid has a molecular weight of 280.13 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 65327500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).