4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C21H23NO2 — CID 66683898

IUPAC4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1ccnc(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)c1
InChIInChI=1S/C21H23NO2/c1-12-5-6-22-17(9-12)10-16-11-18(23)20(21(16)24)19-14(3)7-13(2)8-15(19)4/h5-9,16,20H,10-11H2,1-4H3
InChIKeyUMYUVVKBYUPMOW-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.80
Rot. Bonds3

About 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683898) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683898
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1ccnc(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)c1
InChIInChI=1S/C21H23NO2/c1-12-5-6-22-17(9-12)10-16-11-18(23)20(21(16)24)19-14(3)7-13(2)8-15(19)4/h5-9,16,20H,10-11H2,1-4H3
InChIKeyUMYUVVKBYUPMOW-UHFFFAOYSA-N
XLogP3.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683898) is 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1ccnc(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)c1.
What is the InChIKey of 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is UMYUVVKBYUPMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-12-5-6-22-17(9-12)10-16-11-18(23)20(21(16)24)19-14(3)7-13(2)8-15(19)4/h5-9,16,20H,10-11H2,1-4H3.
What are the key properties of 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 321.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).