(3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid

C16H18BClO4 — CID 141447955

IUPAC(3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid
SMILESCOCOCCc1ccccc1B(O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H18BClO4/c1-20-12-21-10-9-13-5-2-3-8-16(13)17(19)22-15-7-4-6-14(18)11-15/h2-8,11,19H,9-10,12H2,1H3
InChIKeyYRODAZYUDZHFDZ-UHFFFAOYSA-N
MW320.58 g/mol
LogP2.27
Rot. Bonds8

About (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid

(3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid (PubChem CID 141447955) has the molecular formula C16H18BClO4 and a molecular weight of 320.58 g/mol. Its IUPAC name is (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid.

Molecular Properties

Compound Name(3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid
PubChem CID141447955
Molecular FormulaC16H18BClO4
Molecular Weight320.58 g/mol
Exact Mass320.10
IUPAC Name(3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid
SMILESCOCOCCc1ccccc1B(O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H18BClO4/c1-20-12-21-10-9-13-5-2-3-8-16(13)17(19)22-15-7-4-6-14(18)11-15/h2-8,11,19H,9-10,12H2,1H3
InChIKeyYRODAZYUDZHFDZ-UHFFFAOYSA-N
XLogP2.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.58
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid?
The IUPAC name of (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid (CID 141447955) is (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid.
What is the SMILES notation for (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid?
The canonical SMILES for (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid is COCOCCc1ccccc1B(O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid?
The InChIKey is YRODAZYUDZHFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BClO4/c1-20-12-21-10-9-13-5-2-3-8-16(13)17(19)22-15-7-4-6-14(18)11-15/h2-8,11,19H,9-10,12H2,1H3.
What are the key properties of (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid?
(3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid has a molecular weight of 320.58 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenoxy)-[2-[2-(methoxymethoxy)ethyl]phenyl]borinic acid is sourced from PubChem (CID 141447955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).