(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid

C15H17BO6 — CID 22933086

IUPAC(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
SMILESCOc1cc(OB(O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C15H17BO6/c1-19-13-8-12(22-16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9,17-18H,10H2,1-2H3
InChIKeyCPCPJVGSLPNJBG-UHFFFAOYSA-N
MW304.11 g/mol
LogP1.63
Rot. Bonds7

About (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid

(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid (PubChem CID 22933086) has the molecular formula C15H17BO6 and a molecular weight of 304.11 g/mol. Its IUPAC name is (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid.

Molecular Properties

Compound Name(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
PubChem CID22933086
Molecular FormulaC15H17BO6
Molecular Weight304.11 g/mol
Exact Mass304.11
IUPAC Name(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
SMILESCOc1cc(OB(O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C15H17BO6/c1-19-13-8-12(22-16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9,17-18H,10H2,1-2H3
InChIKeyCPCPJVGSLPNJBG-UHFFFAOYSA-N
XLogP1.63
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid
CID 132839010
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
(2-methyl-4-phenylmethoxyphenoxy)boronic acid
CID 142688338
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid?
The IUPAC name of (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid (CID 22933086) is (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid.
What is the SMILES notation for (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid?
The canonical SMILES for (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid is COc1cc(OB(O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid?
The InChIKey is CPCPJVGSLPNJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO6/c1-19-13-8-12(22-16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9,17-18H,10H2,1-2H3.
What are the key properties of (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid?
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid has a molecular weight of 304.11 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid is sourced from PubChem (CID 22933086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).