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

C22H25NO3 — CID 66683515

IUPAC4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3cc(C(C)O)ccn3)C2=O)c(C)c1
InChIInChI=1S/C22H25NO3/c1-12-7-13(2)20(14(3)8-12)21-19(25)11-17(22(21)26)10-18-9-16(15(4)24)5-6-23-18/h5-9,15,17,21,24H,10-11H2,1-4H3
InChIKeyUUJIAYRGHYRPQM-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.54
Rot. Bonds4

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

4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683515) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683515
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3cc(C(C)O)ccn3)C2=O)c(C)c1
InChIInChI=1S/C22H25NO3/c1-12-7-13(2)20(14(3)8-12)21-19(25)11-17(22(21)26)10-18-9-16(15(4)24)5-6-23-18/h5-9,15,17,21,24H,10-11H2,1-4H3
InChIKeyUUJIAYRGHYRPQM-UHFFFAOYSA-N
XLogP3.54
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dibutyl-2-pyridin-2-ylphenyl)methanol
CID 12104499
(3-Octyl-4-(pyridin-2-yl)phenyl)methanol
CID 170633593
2-(4-Fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
CID 66682975
4-[[4-(1-Fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683449
4-[(5-Fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683476
4-[(3-Fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683488
4-[[4-(4-Fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684107
4-[[3-(1-Fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684238
4-[[5-(1-Fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684239
5-[[4-(4-Fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
CID 90787772
5-(Hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one
CID 117945135
(2E)-5-(hydroxymethyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
CID 117945185

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683515) is 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3cc(C(C)O)ccn3)C2=O)c(C)c1.
What is the InChIKey of 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is UUJIAYRGHYRPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-12-7-13(2)20(14(3)8-12)21-19(25)11-17(22(21)26)10-18-9-16(15(4)24)5-6-23-18/h5-9,15,17,21,24H,10-11H2,1-4H3.
What are the key properties of 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 351.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).