[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol

C20H19BN2O3 — CID 69338089

IUPAC[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol
SMILESC=CB(O)c1ccc(C2=NCCO2)cc1.Oc1cccc2cccnc12
InChIInChI=1S/C11H12BNO2.C9H7NO/c1-2-12(14)10-5-3-9(4-6-10)11-13-7-8-15-11;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-6,14H,1,7-8H2;1-6,11H
InChIKeyQQCVZJSEHLGOBC-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.32
Rot. Bonds3

About [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol

[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol (PubChem CID 69338089) has the molecular formula C20H19BN2O3 and a molecular weight of 346.20 g/mol. Its IUPAC name is [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol.

Molecular Properties

Compound Name[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol
PubChem CID69338089
Molecular FormulaC20H19BN2O3
Molecular Weight346.20 g/mol
Exact Mass346.15
IUPAC Name[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol
SMILESC=CB(O)c1ccc(C2=NCCO2)cc1.Oc1cccc2cccnc12
InChIInChI=1S/C11H12BNO2.C9H7NO/c1-2-12(14)10-5-3-9(4-6-10)11-13-7-8-15-11;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-6,14H,1,7-8H2;1-6,11H
InChIKeyQQCVZJSEHLGOBC-UHFFFAOYSA-N
XLogP2.32
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol?
The IUPAC name of [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol (CID 69338089) is [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol.
What is the SMILES notation for [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol?
The canonical SMILES for [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol is C=CB(O)c1ccc(C2=NCCO2)cc1.Oc1cccc2cccnc12.
What is the InChIKey of [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol?
The InChIKey is QQCVZJSEHLGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO2.C9H7NO/c1-2-12(14)10-5-3-9(4-6-10)11-13-7-8-15-11;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-6,14H,1,7-8H2;1-6,11H.
What are the key properties of [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol?
[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol has a molecular weight of 346.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-ethenylborinic acid;quinolin-8-ol is sourced from PubChem (CID 69338089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).