[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid

C15H16BClO4 — CID 62673438

IUPAC[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid
SMILESCc1ccc(OCCOc2ccc(B(O)O)cc2)c(Cl)c1
InChIInChI=1S/C15H16BClO4/c1-11-2-7-15(14(17)10-11)21-9-8-20-13-5-3-12(4-6-13)16(18)19/h2-7,10,18-19H,8-9H2,1H3
InChIKeyYACDCXUSFJOICA-UHFFFAOYSA-N
MW306.55 g/mol
LogP1.79
Rot. Bonds6

About [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid

[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid (PubChem CID 62673438) has the molecular formula C15H16BClO4 and a molecular weight of 306.55 g/mol. Its IUPAC name is [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid
PubChem CID62673438
Molecular FormulaC15H16BClO4
Molecular Weight306.55 g/mol
Exact Mass306.08
IUPAC Name[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid
SMILESCc1ccc(OCCOc2ccc(B(O)O)cc2)c(Cl)c1
InChIInChI=1S/C15H16BClO4/c1-11-2-7-15(14(17)10-11)21-9-8-20-13-5-3-12(4-6-13)16(18)19/h2-7,10,18-19H,8-9H2,1H3
InChIKeyYACDCXUSFJOICA-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
2-chloro-1-[2-(3-methoxyphenoxy)ethoxy]-4-methylbenzene
CID 2898830
1-chloro-2-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2284223
4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
CID 43213511
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[4-[(2,5-dimethylphenyl)methoxy]phenyl]boronic acid
CID 61481951
1,3-dichloro-5-methyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 58376578
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
2-[2-(2-chloro-4-methylphenoxy)ethylamino]ethanol
CID 2262928
2-[4-[2-(2-chloro-5-methylphenoxy)ethoxy]phenyl]ethanamine
CID 43531012

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid (CID 62673438) is [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid is Cc1ccc(OCCOc2ccc(B(O)O)cc2)c(Cl)c1.
What is the InChIKey of [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid?
The InChIKey is YACDCXUSFJOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClO4/c1-11-2-7-15(14(17)10-11)21-9-8-20-13-5-3-12(4-6-13)16(18)19/h2-7,10,18-19H,8-9H2,1H3.
What are the key properties of [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid?
[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid has a molecular weight of 306.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 62673438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).