[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid

C18H21BN2O4 — CID 168585330

IUPAC[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid
SMILESCCCCOc1c(B(O)O)cc(C)cc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H21BN2O4/c1-4-5-6-25-17-14(7-11(2)8-16(17)19(23)24)13-9-12(3)21-18(22)15(13)10-20/h7-9,23-24H,4-6H2,1-3H3,(H,21,22)
InChIKeyWCQLSUBZNRVKDE-UHFFFAOYSA-N
MW340.19 g/mol
LogP1.39
Rot. Bonds6

About [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid

[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid (PubChem CID 168585330) has the molecular formula C18H21BN2O4 and a molecular weight of 340.19 g/mol. Its IUPAC name is [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid
PubChem CID168585330
Molecular FormulaC18H21BN2O4
Molecular Weight340.19 g/mol
Exact Mass340.16
IUPAC Name[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid
SMILESCCCCOc1c(B(O)O)cc(C)cc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H21BN2O4/c1-4-5-6-25-17-14(7-11(2)8-16(17)19(23)24)13-9-12(3)21-18(22)15(13)10-20/h7-9,23-24H,4-6H2,1-3H3,(H,21,22)
InChIKeyWCQLSUBZNRVKDE-UHFFFAOYSA-N
XLogP1.39
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(2-methyl-4-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 168585037
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
4-(3,5-dimethyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586687
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585088
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid
CID 168585730
4-(3-bromo-5-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586753
4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004
4-(3-bromo-2-fluoro-5-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585178
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
CID 168586430
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid?
The IUPAC name of [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid (CID 168585330) is [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid?
The canonical SMILES for [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid is CCCCOc1c(B(O)O)cc(C)cc1-c1cc(C)[nH]c(=O)c1C#N.
What is the InChIKey of [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid?
The InChIKey is WCQLSUBZNRVKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O4/c1-4-5-6-25-17-14(7-11(2)8-16(17)19(23)24)13-9-12(3)21-18(22)15(13)10-20/h7-9,23-24H,4-6H2,1-3H3,(H,21,22).
What are the key properties of [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid?
[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid has a molecular weight of 340.19 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid is sourced from PubChem (CID 168585330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).