3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one

C19H25ClN2O — CID 44529243

IUPAC3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one
SMILESCCCCCCCc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cn1
InChIInChI=1S/C19H25ClN2O/c1-4-5-6-7-8-9-16-11-10-15(12-21-16)17-13(2)22-14(3)18(20)19(17)23/h10-12H,4-9H2,1-3H3,(H,22,23)
InChIKeyJVFMVRAXJAWBJW-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.22
Rot. Bonds7

About 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one

3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44529243) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44529243
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one
SMILESCCCCCCCc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cn1
InChIInChI=1S/C19H25ClN2O/c1-4-5-6-7-8-9-16-11-10-15(12-21-16)17-13(2)22-14(3)18(20)19(17)23/h10-12H,4-9H2,1-3H3,(H,22,23)
InChIKeyJVFMVRAXJAWBJW-UHFFFAOYSA-N
XLogP5.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one (CID 44529243) is 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one is CCCCCCCc1ccc(-c2c(C)[nH]c(C)c(Cl)c2=O)cn1.
What is the InChIKey of 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is JVFMVRAXJAWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-4-5-6-7-8-9-16-11-10-15(12-21-16)17-13(2)22-14(3)18(20)19(17)23/h10-12H,4-9H2,1-3H3,(H,22,23).
What are the key properties of 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one?
3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 332.88 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44529243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).