[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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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).