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

C25H24ClFO3 — CID 58481554

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

(4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 58481554) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

• Compound Name: (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
• PubChem CID: 58481554
• Molecular Formula: C25H24ClFO3
• Molecular Weight: 426.92 g/mol
• Exact Mass: 426.14
• IUPAC Name: (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
• SMILES: Cc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)C1=O
• InChI: InChI=1S/C25H24ClFO3/c1-14-9-18(17-3-4-21(27)20(26)12-17)10-15(2)23(14)24-22(28)13-19(25(24)29)11-16-5-7-30-8-6-16/h3-4,9-12,16,24H,5-8,13H2,1-2H3/b19-11+
• InChIKey: VCRFJJNFTBYNAO-YBFXNURJSA-N
• XLogP: 5.74
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.92
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?

The IUPAC name of (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (CID 58481554) is (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

What is the SMILES notation for (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?

The canonical SMILES for (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is Cc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)C1=O.

What is the InChIKey of (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?

The InChIKey is VCRFJJNFTBYNAO-YBFXNURJSA-N. The full InChI is InChI=1S/C25H24ClFO3/c1-14-9-18(17-3-4-21(27)20(26)12-17)10-15(2)23(14)24-22(28)13-19(25(24)29)11-16-5-7-30-8-6-16/h3-4,9-12,16,24H,5-8,13H2,1-2H3/b19-11+.

What are the key properties of (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?

(4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione has a molecular weight of 426.92 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 58481554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).