2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione

C24H25FO3 — CID 58481443

IUPAC2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O
InChIInChI=1S/C24H25FO3/c1-14-9-17(19-5-3-4-6-20(19)25)10-15(2)22(14)23-21(26)12-18(24(23)27)11-16-7-8-28-13-16/h3-6,9-10,16,18,23H,7-8,11-13H2,1-2H3
InChIKeyFVXWBYYMABNKTH-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.78
Rot. Bonds4

About 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione

2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione (PubChem CID 58481443) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
PubChem CID58481443
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O
InChIInChI=1S/C24H25FO3/c1-14-9-17(19-5-3-4-6-20(19)25)10-15(2)22(14)23-21(26)12-18(24(23)27)11-16-7-8-28-13-16/h3-6,9-10,16,18,23H,7-8,11-13H2,1-2H3
InChIKeyFVXWBYYMABNKTH-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.78
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 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione (CID 58481443) is 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione is Cc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O.
What is the InChIKey of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is FVXWBYYMABNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c1-14-9-17(19-5-3-4-6-20(19)25)10-15(2)22(14)23-21(26)12-18(24(23)27)11-16-7-8-28-13-16/h3-6,9-10,16,18,23H,7-8,11-13H2,1-2H3.
What are the key properties of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 380.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).