[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid

C15H16BClO4 — CID 63217158

IUPAC[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid
SMILESCOc1ccc(Cl)cc1COc1ccc(B(O)O)cc1C
InChIInChI=1S/C15H16BClO4/c1-10-7-12(16(18)19)3-5-14(10)21-9-11-8-13(17)4-6-15(11)20-2/h3-8,18-19H,9H2,1-2H3
InChIKeyCAHKMXQLHNZUIO-UHFFFAOYSA-N
MW306.55 g/mol
LogP1.92
Rot. Bonds5

About [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid

[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid (PubChem CID 63217158) has the molecular formula C15H16BClO4 and a molecular weight of 306.55 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid
PubChem CID63217158
Molecular FormulaC15H16BClO4
Molecular Weight306.55 g/mol
Exact Mass306.08
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid
SMILESCOc1ccc(Cl)cc1COc1ccc(B(O)O)cc1C
InChIInChI=1S/C15H16BClO4/c1-10-7-12(16(18)19)3-5-14(10)21-9-11-8-13(17)4-6-15(11)20-2/h3-8,18-19H,9H2,1-2H3
InChIKeyCAHKMXQLHNZUIO-UHFFFAOYSA-N
XLogP1.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 51.92
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-[(5-bromo-2-methylphenoxy)methyl]-4-chloro-1-methoxybenzene
CID 107284239
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzaldehyde
CID 63324787
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-[5-chloro-2-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 43646631
[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 63549727
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
[2-[(5-chloro-2-methoxyphenyl)methoxy]-4-methoxyphenyl]methanol
CID 61268126
3-[(5-chloro-2-methoxyphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657180
4-chloro-2-[(3-chlorophenoxy)methyl]-1-methoxybenzene
CID 64764179
(1R)-1-[2-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]ethanol
CID 63364799
5-chloro-2-[(2-methoxy-5-methylphenyl)methoxy]benzaldehyde
CID 60734242

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid (CID 63217158) is [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid is COc1ccc(Cl)cc1COc1ccc(B(O)O)cc1C.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid?
The InChIKey is CAHKMXQLHNZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClO4/c1-10-7-12(16(18)19)3-5-14(10)21-9-11-8-13(17)4-6-15(11)20-2/h3-8,18-19H,9H2,1-2H3.
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid?
[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid has a molecular weight of 306.55 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid is sourced from PubChem (CID 63217158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).