6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile

C19H21BN2O4 — CID 156778810

IUPAC6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile
SMILESCCCOc1c(OC)ccc(-c2cccc([C@H]3COB(O)C3)n2)c1C#N
InChIInChI=1S/C19H21BN2O4/c1-3-9-25-19-15(11-21)14(7-8-18(19)24-2)17-6-4-5-16(22-17)13-10-20(23)26-12-13/h4-8,13,23H,3,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyYSUVMWFOYHCPQB-CYBMUJFWSA-N
MW352.20 g/mol
LogP3.01
Rot. Bonds6

About 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile

6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile (PubChem CID 156778810) has the molecular formula C19H21BN2O4 and a molecular weight of 352.20 g/mol. Its IUPAC name is 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile.

Molecular Properties

Compound Name6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile
PubChem CID156778810
Molecular FormulaC19H21BN2O4
Molecular Weight352.20 g/mol
Exact Mass352.16
IUPAC Name6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile
SMILESCCCOc1c(OC)ccc(-c2cccc([C@H]3COB(O)C3)n2)c1C#N
InChIInChI=1S/C19H21BN2O4/c1-3-9-25-19-15(11-21)14(7-8-18(19)24-2)17-6-4-5-16(22-17)13-10-20(23)26-12-13/h4-8,13,23H,3,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyYSUVMWFOYHCPQB-CYBMUJFWSA-N
XLogP3.01
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.01
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

2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
CID 150311789
2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
CID 156778836
(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900438
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole
CID 150291103
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
CID 150906143
2-[(3R,4R)-2-hydroxy-3-methyloxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyridine
CID 156778789
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778896

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile?
The IUPAC name of 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile (CID 156778810) is 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile.
What is the SMILES notation for 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile?
The canonical SMILES for 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile is CCCOc1c(OC)ccc(-c2cccc([C@H]3COB(O)C3)n2)c1C#N.
What is the InChIKey of 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile?
The InChIKey is YSUVMWFOYHCPQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21BN2O4/c1-3-9-25-19-15(11-21)14(7-8-18(19)24-2)17-6-4-5-16(22-17)13-10-20(23)26-12-13/h4-8,13,23H,3,9-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile?
6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile has a molecular weight of 352.20 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile is sourced from PubChem (CID 156778810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).