[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid

C15H16BClO4 — CID 65327890

IUPAC[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H16BClO4/c1-20-14-6-7-15(16(18)19)12(8-14)10-21-9-11-2-4-13(17)5-3-11/h2-8,18-19H,9-10H2,1H3
InChIKeyKCOVFUWLSJPXMV-UHFFFAOYSA-N
MW306.55 g/mol
LogP1.75
Rot. Bonds6

About [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid

[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327890) has the molecular formula C15H16BClO4 and a molecular weight of 306.55 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
PubChem CID65327890
Molecular FormulaC15H16BClO4
Molecular Weight306.55 g/mol
Exact Mass306.08
IUPAC Name[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H16BClO4/c1-20-14-6-7-15(16(18)19)12(8-14)10-21-9-11-2-4-13(17)5-3-11/h2-8,18-19H,9-10H2,1H3
InChIKeyKCOVFUWLSJPXMV-UHFFFAOYSA-N
XLogP1.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327596
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
CID 65327740
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
4-chloro-3-[(4-methoxyphenyl)methoxymethyl]aniline
CID 43350184
[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid
CID 65327496
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
1-(bromomethyl)-2-[(4-chlorophenyl)methoxy]-4-methoxybenzene
CID 63534195
4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid (CID 65327890) is [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(COCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid?
The InChIKey is KCOVFUWLSJPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClO4/c1-20-14-6-7-15(16(18)19)12(8-14)10-21-9-11-2-4-13(17)5-3-11/h2-8,18-19H,9-10H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid?
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid has a molecular weight of 306.55 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).