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

C25H27FO3 — CID 58481434

IUPAC2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C25H27FO3/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)23(15)24-22(27)14-19(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,17,19,24H,7-10,13-14H2,1-2H3
InChIKeyRMHPXCBEUMHWNX-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.17
Rot. Bonds4

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

2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (PubChem CID 58481434) has the molecular formula C25H27FO3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
PubChem CID58481434
Molecular FormulaC25H27FO3
Molecular Weight394.49 g/mol
Exact Mass394.19
IUPAC Name2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C25H27FO3/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)23(15)24-22(27)14-19(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,17,19,24H,7-10,13-14H2,1-2H3
InChIKeyRMHPXCBEUMHWNX-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.17
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-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (CID 58481434) is 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is Cc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O.
What is the InChIKey of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is RMHPXCBEUMHWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)23(15)24-22(27)14-19(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,17,19,24H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 394.49 g/mol, XLogP of 5.17, 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-(oxan-4-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).