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

C25H24ClFO3 — CID 76799653

IUPAC2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)CC(=CC2CCOCC2)C1=O
InChIInChI=1S/C25H24ClFO3/c1-14-9-17(20-4-3-19(26)13-21(20)27)10-15(2)23(14)24-22(28)12-18(25(24)29)11-16-5-7-30-8-6-16/h3-4,9-11,13,16,24H,5-8,12H2,1-2H3
InChIKeyJCXAOWDGHVRIHE-UHFFFAOYSA-N
MW426.92 g/mol
LogP5.74
Rot. Bonds3

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

2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 76799653) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
PubChem CID76799653
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Name2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)CC(=CC2CCOCC2)C1=O
InChIInChI=1S/C25H24ClFO3/c1-14-9-17(20-4-3-19(26)13-21(20)27)10-15(2)23(14)24-22(28)12-18(25(24)29)11-16-5-7-30-8-6-16/h3-4,9-11,13,16,24H,5-8,12H2,1-2H3
InChIKeyJCXAOWDGHVRIHE-UHFFFAOYSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (CID 76799653) is 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is Cc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)CC(=CC2CCOCC2)C1=O.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The InChIKey is JCXAOWDGHVRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO3/c1-14-9-17(20-4-3-19(26)13-21(20)27)10-15(2)23(14)24-22(28)12-18(25(24)29)11-16-5-7-30-8-6-16/h3-4,9-11,13,16,24H,5-8,12H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
2-[4-(4-chloro-2-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 2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 76799653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).