[2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid

C31H34BBrO6 — CID 157150695

IUPAC[2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid
SMILESCOCc1cc(OCCc2ccccc2)ccc1B(O)O.OCc1cc(OCCc2ccccc2)ccc1Br
InChIInChI=1S/C16H19BO4.C15H15BrO2/c1-20-12-14-11-15(7-8-16(14)17(18)19)21-10-9-13-5-3-2-4-6-13;16-15-7-6-14(10-13(15)11-17)18-9-8-12-4-2-1-3-5-12/h2-8,11,18-19H,9-10,12H2,1H3;1-7,10,17H,8-9,11H2
InChIKeyALFKRBFCUFNMRX-UHFFFAOYSA-N
MW593.32 g/mol
LogP4.70
Rot. Bonds12

About [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid

[2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid (PubChem CID 157150695) has the molecular formula C31H34BBrO6 and a molecular weight of 593.32 g/mol. Its IUPAC name is [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid
PubChem CID157150695
Molecular FormulaC31H34BBrO6
Molecular Weight593.32 g/mol
Exact Mass592.16
IUPAC Name[2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid
SMILESCOCc1cc(OCCc2ccccc2)ccc1B(O)O.OCc1cc(OCCc2ccccc2)ccc1Br
InChIInChI=1S/C16H19BO4.C15H15BrO2/c1-20-12-14-11-15(7-8-16(14)17(18)19)21-10-9-13-5-3-2-4-6-13;16-15-7-6-14(10-13(15)11-17)18-9-8-12-4-2-1-3-5-12/h2-8,11,18-19H,9-10,12H2,1H3;1-7,10,17H,8-9,11H2
InChIKeyALFKRBFCUFNMRX-UHFFFAOYSA-N
XLogP4.70
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.32
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid?
The IUPAC name of [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid (CID 157150695) is [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid?
The canonical SMILES for [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid is COCc1cc(OCCc2ccccc2)ccc1B(O)O.OCc1cc(OCCc2ccccc2)ccc1Br.
What is the InChIKey of [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid?
The InChIKey is ALFKRBFCUFNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO4.C15H15BrO2/c1-20-12-14-11-15(7-8-16(14)17(18)19)21-10-9-13-5-3-2-4-6-13;16-15-7-6-14(10-13(15)11-17)18-9-8-12-4-2-1-3-5-12/h2-8,11,18-19H,9-10,12H2,1H3;1-7,10,17H,8-9,11H2.
What are the key properties of [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid?
[2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid has a molecular weight of 593.32 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid is sourced from PubChem (CID 157150695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).