3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

C20H24BNO4 — CID 174152760

IUPAC3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCC1CCc2c(-c3cncc(C4COB(O)C4)c3)ccc(OC)c2O1
InChIInChI=1S/C20H24BNO4/c1-3-16-4-5-18-17(6-7-19(24-2)20(18)26-16)14-8-13(10-22-11-14)15-9-21(23)25-12-15/h6-8,10-11,15-16,23H,3-5,9,12H2,1-2H3
InChIKeyRZCMUCGGUMUDGD-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.46
Rot. Bonds4

About 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 174152760) has the molecular formula C20H24BNO4 and a molecular weight of 353.23 g/mol. Its IUPAC name is 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID174152760
Molecular FormulaC20H24BNO4
Molecular Weight353.23 g/mol
Exact Mass353.18
IUPAC Name3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCC1CCc2c(-c3cncc(C4COB(O)C4)c3)ccc(OC)c2O1
InChIInChI=1S/C20H24BNO4/c1-3-16-4-5-18-17(6-7-19(24-2)20(18)26-16)14-8-13(10-22-11-14)15-9-21(23)25-12-15/h6-8,10-11,15-16,23H,3-5,9,12H2,1-2H3
InChIKeyRZCMUCGGUMUDGD-UHFFFAOYSA-N
XLogP3.46
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 151851952
3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
CID 156778893
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778759
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
(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
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900438
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (CID 174152760) is 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is CCC1CCc2c(-c3cncc(C4COB(O)C4)c3)ccc(OC)c2O1.
What is the InChIKey of 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is RZCMUCGGUMUDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4/c1-3-16-4-5-18-17(6-7-19(24-2)20(18)26-16)14-8-13(10-22-11-14)15-9-21(23)25-12-15/h6-8,10-11,15-16,23H,3-5,9,12H2,1-2H3.
What are the key properties of 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 353.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 174152760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).