5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile

C23H26N2O5 — CID 27350358

IUPAC5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
SMILESCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2O)cc1
InChIInChI=1S/C23H26N2O5/c1-3-4-11-29-17-9-7-16(8-10-17)21(26)20-15(2)19(13-24)22(27)25(23(20)28)14-18-6-5-12-30-18/h7-10,18,28H,3-6,11-12,14H2,1-2H3/t18-/m0/s1
InChIKeyGUYQZRWYYMWVGK-SFHVURJKSA-N
MW410.47 g/mol
LogP3.32
Rot. Bonds8

About 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile

5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 27350358) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID27350358
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
SMILESCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2O)cc1
InChIInChI=1S/C23H26N2O5/c1-3-4-11-29-17-9-7-16(8-10-17)21(26)20-15(2)19(13-24)22(27)25(23(20)28)14-18-6-5-12-30-18/h7-10,18,28H,3-6,11-12,14H2,1-2H3/t18-/m0/s1
InChIKeyGUYQZRWYYMWVGK-SFHVURJKSA-N
XLogP3.32
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116478
5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116502
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
5-(4-ethoxybenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115099
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
CID 19115915
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
CID 19116434
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689
1-cyclohexyl-6-hydroxy-5-(4-methoxybenzoyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116274
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115209
ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
CID 135649358

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile (CID 27350358) is 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile is CCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2O)cc1.
What is the InChIKey of 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is GUYQZRWYYMWVGK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-4-11-29-17-9-7-16(8-10-17)21(26)20-15(2)19(13-24)22(27)25(23(20)28)14-18-6-5-12-30-18/h7-10,18,28H,3-6,11-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 410.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 27350358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).