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

C15H16ClNO3 — CID 82064638

IUPAC3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO3/c1-11-15(14(18)7-8-17-11)20-10-2-9-19-13-5-3-12(16)4-6-13/h3-8H,2,9-10H2,1H3,(H,17,18)
InChIKeyYMMLUZCDRPCYRQ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.18
Rot. Bonds6

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

3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one (PubChem CID 82064638) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one
PubChem CID82064638
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO3/c1-11-15(14(18)7-8-17-11)20-10-2-9-19-13-5-3-12(16)4-6-13/h3-8H,2,9-10H2,1H3,(H,17,18)
InChIKeyYMMLUZCDRPCYRQ-UHFFFAOYSA-N
XLogP3.18
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.18
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-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one (CID 82064638) is 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one is Cc1[nH]ccc(=O)c1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one?
The InChIKey is YMMLUZCDRPCYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-11-15(14(18)7-8-17-11)20-10-2-9-19-13-5-3-12(16)4-6-13/h3-8H,2,9-10H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one?
3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one has a molecular weight of 293.75 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propoxy]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 82064638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).