2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one

C23H29NO5 — CID 158067897

IUPAC2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one
SMILESCC(C)CC(=O)c1[nH]c(COC2CCCCO2)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-16(2)12-19(25)22-23(29-14-17-8-4-3-5-9-17)20(26)13-18(24-22)15-28-21-10-6-7-11-27-21/h3-5,8-9,13,16,21H,6-7,10-12,14-15H2,1-2H3,(H,24,26)
InChIKeyUKNUPYKEKSDSKM-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.23
Rot. Bonds9

About 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one

2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one (PubChem CID 158067897) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one
PubChem CID158067897
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one
SMILESCC(C)CC(=O)c1[nH]c(COC2CCCCO2)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-16(2)12-19(25)22-23(29-14-17-8-4-3-5-9-17)20(26)13-18(24-22)15-28-21-10-6-7-11-27-21/h3-5,8-9,13,16,21H,6-7,10-12,14-15H2,1-2H3,(H,24,26)
InChIKeyUKNUPYKEKSDSKM-UHFFFAOYSA-N
XLogP4.23
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(oxan-2-yloxymethyl)-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide
CID 134575760
2-butanoyl-6-ethyl-3-phenylmethoxy-1H-pyridin-4-one
CID 159751274
6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
CID 21474289
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
ethyl 6-(oxan-2-yloxymethyl)-4-phenylmethoxypyridine-2-carboxylate
CID 66599851
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-(oxan-2-yloxy)-1-[3-(2-phenylethyl)phenyl]ethanone
CID 157181032
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one?
The IUPAC name of 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one (CID 158067897) is 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one is CC(C)CC(=O)c1[nH]c(COC2CCCCO2)cc(=O)c1OCc1ccccc1.
What is the InChIKey of 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one?
The InChIKey is UKNUPYKEKSDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16(2)12-19(25)22-23(29-14-17-8-4-3-5-9-17)20(26)13-18(24-22)15-28-21-10-6-7-11-27-21/h3-5,8-9,13,16,21H,6-7,10-12,14-15H2,1-2H3,(H,24,26).
What are the key properties of 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one?
2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one has a molecular weight of 399.49 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one is sourced from PubChem (CID 158067897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).