4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal

C17H19NO2 — CID 148763964

IUPAC4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal
SMILESCc1ccc(-c2c(OCCCC=O)ccnc2C)cc1
InChIInChI=1S/C17H19NO2/c1-13-5-7-15(8-6-13)17-14(2)18-10-9-16(17)20-12-4-3-11-19/h5-11H,3-4,12H2,1-2H3
InChIKeyOHCHOSWWOCNCCE-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.72
Rot. Bonds6

About 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal

4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal (PubChem CID 148763964) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal.

Molecular Properties

Compound Name4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal
PubChem CID148763964
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal
SMILESCc1ccc(-c2c(OCCCC=O)ccnc2C)cc1
InChIInChI=1S/C17H19NO2/c1-13-5-7-15(8-6-13)17-14(2)18-10-9-16(17)20-12-4-3-11-19/h5-11H,3-4,12H2,1-2H3
InChIKeyOHCHOSWWOCNCCE-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal?
The IUPAC name of 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal (CID 148763964) is 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal.
What is the SMILES notation for 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal?
The canonical SMILES for 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal is Cc1ccc(-c2c(OCCCC=O)ccnc2C)cc1.
What is the InChIKey of 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal?
The InChIKey is OHCHOSWWOCNCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-5-7-15(8-6-13)17-14(2)18-10-9-16(17)20-12-4-3-11-19/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal?
4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal has a molecular weight of 269.34 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(4-methylphenyl)-4-pyridinyl]oxy]butanal is sourced from PubChem (CID 148763964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).