[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid

C15H16BClO3 — CID 63457430

IUPAC[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
SMILESCCc1cc(OCc2ccccc2B(O)O)ccc1Cl
InChIInChI=1S/C15H16BClO3/c1-2-11-9-13(7-8-15(11)17)20-10-12-5-3-4-6-14(12)16(18)19/h3-9,18-19H,2,10H2,1H3
InChIKeyFKSTXPYQEVRUJH-UHFFFAOYSA-N
MW290.56 g/mol
LogP2.16
Rot. Bonds5

About [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid

[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid (PubChem CID 63457430) has the molecular formula C15H16BClO3 and a molecular weight of 290.56 g/mol. Its IUPAC name is [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
PubChem CID63457430
Molecular FormulaC15H16BClO3
Molecular Weight290.56 g/mol
Exact Mass290.09
IUPAC Name[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
SMILESCCc1cc(OCc2ccccc2B(O)O)ccc1Cl
InChIInChI=1S/C15H16BClO3/c1-2-11-9-13(7-8-15(11)17)20-10-12-5-3-4-6-14(12)16(18)19/h3-9,18-19H,2,10H2,1H3
InChIKeyFKSTXPYQEVRUJH-UHFFFAOYSA-N
XLogP2.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid
CID 63457088
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
1-(4-chloro-3-ethylphenoxy)-3-phenylpropan-2-one
CID 62032160
CID 157492366
CID 157492366
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
3-amino-4-[(4-chloro-3-ethylphenoxy)methyl]benzamide
CID 43376930
[6-[(4-chloro-3-ethylphenoxy)methyl]-2-pyridinyl]methanamine
CID 106908219
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
N-[[3-[(4-chloro-3-ethylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62486443

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid (CID 63457430) is [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid is CCc1cc(OCc2ccccc2B(O)O)ccc1Cl.
What is the InChIKey of [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is FKSTXPYQEVRUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClO3/c1-2-11-9-13(7-8-15(11)17)20-10-12-5-3-4-6-14(12)16(18)19/h3-9,18-19H,2,10H2,1H3.
What are the key properties of [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid?
[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid has a molecular weight of 290.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 63457430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).