[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid

C15H17BO5 — CID 65327836

IUPAC[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
SMILESCOc1cccc(OCc2cc(OC)ccc2B(O)O)c1
InChIInChI=1S/C15H17BO5/c1-19-12-4-3-5-14(9-12)21-10-11-8-13(20-2)6-7-15(11)16(17)18/h3-9,17-18H,10H2,1-2H3
InChIKeyCALILRZSOMTGBR-UHFFFAOYSA-N
MW288.11 g/mol
LogP0.96
Rot. Bonds6

About [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid

[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid (PubChem CID 65327836) has the molecular formula C15H17BO5 and a molecular weight of 288.11 g/mol. Its IUPAC name is [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
PubChem CID65327836
Molecular FormulaC15H17BO5
Molecular Weight288.11 g/mol
Exact Mass288.12
IUPAC Name[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
SMILESCOc1cccc(OCc2cc(OC)ccc2B(O)O)c1
InChIInChI=1S/C15H17BO5/c1-19-12-4-3-5-14(9-12)21-10-11-8-13(20-2)6-7-15(11)16(17)18/h3-9,17-18H,10H2,1-2H3
InChIKeyCALILRZSOMTGBR-UHFFFAOYSA-N
XLogP0.96
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 50.96
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

[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65328079
[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327835
[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327596
2-[(3-fluorophenoxy)methyl]-5-methoxyphenol
CID 117221189
3-[(2-bromo-4-methoxyphenyl)methoxy]phenol
CID 117221199
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
(3-methoxyphenoxy)methanol
CID 10442564
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
1-[2-[(3-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine
CID 62453866
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327845
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
1-[2-[(3-methoxyphenoxy)methyl]phenyl]piperazine
CID 53304148

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid (CID 65327836) is [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid is COc1cccc(OCc2cc(OC)ccc2B(O)O)c1.
What is the InChIKey of [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid?
The InChIKey is CALILRZSOMTGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO5/c1-19-12-4-3-5-14(9-12)21-10-11-8-13(20-2)6-7-15(11)16(17)18/h3-9,17-18H,10H2,1-2H3.
What are the key properties of [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid?
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid has a molecular weight of 288.11 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 65327836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).