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

C13H19BO5 — CID 65327740

IUPAC[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCC2CCCO2)c1
InChIInChI=1S/C13H19BO5/c1-17-11-4-5-13(14(15)16)10(7-11)8-18-9-12-3-2-6-19-12/h4-5,7,12,15-16H,2-3,6,8-9H2,1H3
InChIKeyMMNRXINVEFSZIQ-UHFFFAOYSA-N
MW266.10 g/mol
LogP0.07
Rot. Bonds6

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

[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid (PubChem CID 65327740) has the molecular formula C13H19BO5 and a molecular weight of 266.10 g/mol. Its IUPAC name is [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
PubChem CID65327740
Molecular FormulaC13H19BO5
Molecular Weight266.10 g/mol
Exact Mass266.13
IUPAC Name[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCC2CCCO2)c1
InChIInChI=1S/C13H19BO5/c1-17-11-4-5-13(14(15)16)10(7-11)8-18-9-12-3-2-6-19-12/h4-5,7,12,15-16H,2-3,6,8-9H2,1H3
InChIKeyMMNRXINVEFSZIQ-UHFFFAOYSA-N
XLogP0.07
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 50.07
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-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
4-[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323992
4-methoxy-3-(oxolan-2-ylmethoxymethyl)benzoic acid
CID 62023686
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
[5-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 43591968
[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 61267945
2-methoxy-4-(oxan-2-ylmethoxymethyl)benzoic acid
CID 106793954
2-(aminomethyl)-5-methoxy-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81298982
[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 107754343
2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
CID 97294081
(NE)-N-[1-[4-methoxy-2-(oxolan-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 82001539
2-[(3-bromo-4-methoxyphenyl)methoxymethyl]oxolane
CID 54970562

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid (CID 65327740) is [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid is COc1ccc(B(O)O)c(COCC2CCCO2)c1.
What is the InChIKey of [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid?
The InChIKey is MMNRXINVEFSZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO5/c1-17-11-4-5-13(14(15)16)10(7-11)8-18-9-12-3-2-6-19-12/h4-5,7,12,15-16H,2-3,6,8-9H2,1H3.
What are the key properties of [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid?
[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid has a molecular weight of 266.10 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 65327740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).