(5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid

C26H22B2Cl2O3 — CID 67395536

IUPAC(5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid
SMILESCc1ccc(Cl)cc1B(O)c1ccccc1Oc1ccccc1B(O)c1cc(Cl)ccc1C
InChIInChI=1S/C26H22B2Cl2O3/c1-17-11-13-19(29)15-23(17)27(31)21-7-3-5-9-25(21)33-26-10-6-4-8-22(26)28(32)24-16-20(30)14-12-18(24)2/h3-16,31-32H,1-2H3
InChIKeyKOUDEBTVIQMNHD-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.60
Rot. Bonds6

About (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid

(5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid (PubChem CID 67395536) has the molecular formula C26H22B2Cl2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid
PubChem CID67395536
Molecular FormulaC26H22B2Cl2O3
Molecular Weight474.99 g/mol
Exact Mass474.11
IUPAC Name(5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid
SMILESCc1ccc(Cl)cc1B(O)c1ccccc1Oc1ccccc1B(O)c1cc(Cl)ccc1C
InChIInChI=1S/C26H22B2Cl2O3/c1-17-11-13-19(29)15-23(17)27(31)21-7-3-5-9-25(21)33-26-10-6-4-8-22(26)28(32)24-16-20(30)14-12-18(24)2/h3-16,31-32H,1-2H3
InChIKeyKOUDEBTVIQMNHD-UHFFFAOYSA-N
XLogP3.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid?
The IUPAC name of (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid (CID 67395536) is (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid.
What is the SMILES notation for (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid?
The canonical SMILES for (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid is Cc1ccc(Cl)cc1B(O)c1ccccc1Oc1ccccc1B(O)c1cc(Cl)ccc1C.
What is the InChIKey of (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid?
The InChIKey is KOUDEBTVIQMNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22B2Cl2O3/c1-17-11-13-19(29)15-23(17)27(31)21-7-3-5-9-25(21)33-26-10-6-4-8-22(26)28(32)24-16-20(30)14-12-18(24)2/h3-16,31-32H,1-2H3.
What are the key properties of (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid?
(5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid has a molecular weight of 474.99 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl)-[2-[2-[(5-chloro-2-methylphenyl)-hydroxyboranyl]phenoxy]phenyl]borinic acid is sourced from PubChem (CID 67395536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).