methyl 3-diphenoxyboranyloxybenzoate

C20H17BO5 — CID 142687972

IUPACmethyl 3-diphenoxyboranyloxybenzoate
SMILESCOC(=O)c1cccc(OB(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C20H17BO5/c1-23-20(22)16-9-8-14-19(15-16)26-21(24-17-10-4-2-5-11-17)25-18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyLPQXAVAYKKDBSR-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-diphenoxyboranyloxybenzoate

methyl 3-diphenoxyboranyloxybenzoate (PubChem CID 142687972) has the molecular formula C20H17BO5 and a molecular weight of 348.16 g/mol. Its IUPAC name is methyl 3-diphenoxyboranyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-diphenoxyboranyloxybenzoate
PubChem CID142687972
Molecular FormulaC20H17BO5
Molecular Weight348.16 g/mol
Exact Mass348.12
IUPAC Namemethyl 3-diphenoxyboranyloxybenzoate
SMILESCOC(=O)c1cccc(OB(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C20H17BO5/c1-23-20(22)16-9-8-14-19(15-16)26-21(24-17-10-4-2-5-11-17)25-18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyLPQXAVAYKKDBSR-UHFFFAOYSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-diphenoxyboranyloxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-anilinooxybenzoate
CID 54183467
CID 59716384
CID 59716384
methyl 3-acetyloxybenzoate
CID 577969
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-ethoxybenzoate
CID 3267781
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methyl 3-dimethylphosphoryloxybenzoate
CID 154112354
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795

Frequently Asked Questions

What is the IUPAC name of methyl 3-diphenoxyboranyloxybenzoate?
The IUPAC name of methyl 3-diphenoxyboranyloxybenzoate (CID 142687972) is methyl 3-diphenoxyboranyloxybenzoate.
What is the SMILES notation for methyl 3-diphenoxyboranyloxybenzoate?
The canonical SMILES for methyl 3-diphenoxyboranyloxybenzoate is COC(=O)c1cccc(OB(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of methyl 3-diphenoxyboranyloxybenzoate?
The InChIKey is LPQXAVAYKKDBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BO5/c1-23-20(22)16-9-8-14-19(15-16)26-21(24-17-10-4-2-5-11-17)25-18-12-6-3-7-13-18/h2-15H,1H3.
What are the key properties of methyl 3-diphenoxyboranyloxybenzoate?
methyl 3-diphenoxyboranyloxybenzoate has a molecular weight of 348.16 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diphenoxyboranyloxybenzoate is sourced from PubChem (CID 142687972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).