3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one

C16H18ClNO3 — CID 93213232

IUPAC3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1OCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-12-16(15(19)8-9-18-12)21-11-3-2-10-20-14-6-4-13(17)5-7-14/h4-9H,2-3,10-11H2,1H3,(H,18,19)
InChIKeyDKJPJIYGRKCHJA-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.57
Rot. Bonds7

About 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one

3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one (PubChem CID 93213232) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one
PubChem CID93213232
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1OCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-12-16(15(19)8-9-18-12)21-11-3-2-10-20-14-6-4-13(17)5-7-14/h4-9H,2-3,10-11H2,1H3,(H,18,19)
InChIKeyDKJPJIYGRKCHJA-UHFFFAOYSA-N
XLogP3.57
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one (CID 93213232) is 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one is Cc1[nH]ccc(=O)c1OCCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one?
The InChIKey is DKJPJIYGRKCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-12-16(15(19)8-9-18-12)21-11-3-2-10-20-14-6-4-13(17)5-7-14/h4-9H,2-3,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one?
3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one has a molecular weight of 307.78 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 93213232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).