4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane

C18H23NO3 — CID 145148169

IUPAC4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
SMILESCC.COc1cc(-c2cc(C)c(=O)n(C)c2)cc(C)c1C=O
InChIInChI=1S/C16H17NO3.C2H6/c1-10-5-12(7-15(20-4)14(10)9-18)13-6-11(2)16(19)17(3)8-13;1-2/h5-9H,1-4H3;1-2H3
InChIKeyOXEGFAFBYYKXRL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.52
Rot. Bonds3

About 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane

4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane (PubChem CID 145148169) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane.

Molecular Properties

Compound Name4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
PubChem CID145148169
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
SMILESCC.COc1cc(-c2cc(C)c(=O)n(C)c2)cc(C)c1C=O
InChIInChI=1S/C16H17NO3.C2H6/c1-10-5-12(7-15(20-4)14(10)9-18)13-6-11(2)16(19)17(3)8-13;1-2/h5-9H,1-4H3;1-2H3
InChIKeyOXEGFAFBYYKXRL-UHFFFAOYSA-N
XLogP3.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane?
The IUPAC name of 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane (CID 145148169) is 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane.
What is the SMILES notation for 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane?
The canonical SMILES for 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane is CC.COc1cc(-c2cc(C)c(=O)n(C)c2)cc(C)c1C=O.
What is the InChIKey of 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane?
The InChIKey is OXEGFAFBYYKXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.C2H6/c1-10-5-12(7-15(20-4)14(10)9-18)13-6-11(2)16(19)17(3)8-13;1-2/h5-9H,1-4H3;1-2H3.
What are the key properties of 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane?
4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane has a molecular weight of 301.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane is sourced from PubChem (CID 145148169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).