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

C26H24FNO2 — CID 66684107

IUPAC4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3cc(-c4ccc(F)cc4)ccn3)C2=O)c(C)c1
InChIInChI=1S/C26H24FNO2/c1-15-10-16(2)24(17(3)11-15)25-23(29)14-20(26(25)30)13-22-12-19(8-9-28-22)18-4-6-21(27)7-5-18/h4-12,20,25H,13-14H2,1-3H3
InChIKeyNECQGBKWZLJTIF-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.30
Rot. Bonds4

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

4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66684107) has the molecular formula C26H24FNO2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66684107
Molecular FormulaC26H24FNO2
Molecular Weight401.48 g/mol
Exact Mass401.18
IUPAC Name4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3cc(-c4ccc(F)cc4)ccn3)C2=O)c(C)c1
InChIInChI=1S/C26H24FNO2/c1-15-10-16(2)24(17(3)11-15)25-23(29)14-20(26(25)30)13-22-12-19(8-9-28-22)18-4-6-21(27)7-5-18/h4-12,20,25H,13-14H2,1-3H3
InChIKeyNECQGBKWZLJTIF-UHFFFAOYSA-N
XLogP5.30
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.30
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-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66684107) is 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3cc(-c4ccc(F)cc4)ccn3)C2=O)c(C)c1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is NECQGBKWZLJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO2/c1-15-10-16(2)24(17(3)11-15)25-23(29)14-20(26(25)30)13-22-12-19(8-9-28-22)18-4-6-21(27)7-5-18/h4-12,20,25H,13-14H2,1-3H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 401.48 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66684107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).