3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate

C20H23NO4 — CID 143796696

IUPAC3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate
SMILESCC(=O)OCCCOc1cc(C)c(-c2cccc(C=O)c2C)c(C)n1
InChIInChI=1S/C20H23NO4/c1-13-11-19(25-10-6-9-24-16(4)23)21-15(3)20(13)18-8-5-7-17(12-22)14(18)2/h5,7-8,11-12H,6,9-10H2,1-4H3
InChIKeyPSRFMBWVJDEUCY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.82
Rot. Bonds7

About 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate

3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate (PubChem CID 143796696) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate.

Molecular Properties

Compound Name3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate
PubChem CID143796696
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate
SMILESCC(=O)OCCCOc1cc(C)c(-c2cccc(C=O)c2C)c(C)n1
InChIInChI=1S/C20H23NO4/c1-13-11-19(25-10-6-9-24-16(4)23)21-15(3)20(13)18-8-5-7-17(12-22)14(18)2/h5,7-8,11-12H,6,9-10H2,1-4H3
InChIKeyPSRFMBWVJDEUCY-UHFFFAOYSA-N
XLogP3.82
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
CID 59544398
3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde
CID 59544220
[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate
CID 58083007
[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
CID 59544595
3-(4-hydroxy-2-methoxy-6-methylphenyl)-2-methylbenzaldehyde
CID 89022772
tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
CID 58082958
4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde
CID 143796678
3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4,6-dimethylpyrimidin-5-yl]-2-methylbenzaldehyde
CID 58083069
3-(3-formyl-2-methylphenyl)-2-methylbenzaldehyde
CID 86188059
3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde
CID 10806410
[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate
CID 86666717
3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylbenzaldehyde
CID 59544470

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate?
The IUPAC name of 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate (CID 143796696) is 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate.
What is the SMILES notation for 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate?
The canonical SMILES for 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate is CC(=O)OCCCOc1cc(C)c(-c2cccc(C=O)c2C)c(C)n1.
What is the InChIKey of 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate?
The InChIKey is PSRFMBWVJDEUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-11-19(25-10-6-9-24-16(4)23)21-15(3)20(13)18-8-5-7-17(12-22)14(18)2/h5,7-8,11-12H,6,9-10H2,1-4H3.
What are the key properties of 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate?
3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate has a molecular weight of 341.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate is sourced from PubChem (CID 143796696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).