3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile

C18H19BN2O4 — CID 156778893

IUPAC3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(C#N)c1OC
InChIInChI=1S/C18H19BN2O4/c1-3-24-17-6-12(4-13(8-20)18(17)23-2)14-5-15(10-21-9-14)16-7-19(22)25-11-16/h4-6,9-10,16,22H,3,7,11H2,1-2H3/t16-/m0/s1
InChIKeyLJBLFYCVUYFLDK-INIZCTEOSA-N
MW338.17 g/mol
LogP2.62
Rot. Bonds5

About 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile

3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile (PubChem CID 156778893) has the molecular formula C18H19BN2O4 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
PubChem CID156778893
Molecular FormulaC18H19BN2O4
Molecular Weight338.17 g/mol
Exact Mass338.14
IUPAC Name3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(C#N)c1OC
InChIInChI=1S/C18H19BN2O4/c1-3-24-17-6-12(4-13(8-20)18(17)23-2)14-5-15(10-21-9-14)16-7-19(22)25-11-16/h4-6,9-10,16,22H,3,7,11H2,1-2H3/t16-/m0/s1
InChIKeyLJBLFYCVUYFLDK-INIZCTEOSA-N
XLogP2.62
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778759
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 151851952
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
CID 174152763
3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
CID 174152806
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900463
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
4-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 171049123
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
CID 156778836

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile?
The IUPAC name of 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile (CID 156778893) is 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile.
What is the SMILES notation for 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile?
The canonical SMILES for 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile is CCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(C#N)c1OC.
What is the InChIKey of 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile?
The InChIKey is LJBLFYCVUYFLDK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19BN2O4/c1-3-24-17-6-12(4-13(8-20)18(17)23-2)14-5-15(10-21-9-14)16-7-19(22)25-11-16/h4-6,9-10,16,22H,3,7,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile?
3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 338.17 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 156778893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).