(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid

C16H17BO5 — CID 167726759

IUPAC(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid
SMILESCCOc1cc(C=O)cc(B(O)O)c1OCc1ccccc1
InChIInChI=1S/C16H17BO5/c1-2-21-15-9-13(10-18)8-14(17(19)20)16(15)22-11-12-6-4-3-5-7-12/h3-10,19-20H,2,11H2,1H3
InChIKeyGNTAUTHSJNJTAZ-UHFFFAOYSA-N
MW300.12 g/mol
LogP1.16
Rot. Bonds7

About (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid

(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid (PubChem CID 167726759) has the molecular formula C16H17BO5 and a molecular weight of 300.12 g/mol. Its IUPAC name is (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid
PubChem CID167726759
Molecular FormulaC16H17BO5
Molecular Weight300.12 g/mol
Exact Mass300.12
IUPAC Name(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid
SMILESCCOc1cc(C=O)cc(B(O)O)c1OCc1ccccc1
InChIInChI=1S/C16H17BO5/c1-2-21-15-9-13(10-18)8-14(17(19)20)16(15)22-11-12-6-4-3-5-7-12/h3-10,19-20H,2,11H2,1H3
InChIKeyGNTAUTHSJNJTAZ-UHFFFAOYSA-N
XLogP1.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-iodo-5-phenylmethoxybenzaldehyde
CID 22636947
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid
CID 21211275
4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]benzaldehyde
CID 1342243
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878
2-chloro-5-ethoxy-4-phenylmethoxybenzaldehyde
CID 890667

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid?
The IUPAC name of (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid (CID 167726759) is (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid is CCOc1cc(C=O)cc(B(O)O)c1OCc1ccccc1.
What is the InChIKey of (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid?
The InChIKey is GNTAUTHSJNJTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO5/c1-2-21-15-9-13(10-18)8-14(17(19)20)16(15)22-11-12-6-4-3-5-7-12/h3-10,19-20H,2,11H2,1H3.
What are the key properties of (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid?
(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid has a molecular weight of 300.12 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 167726759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).