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

C25H24ClFO3 — CID 58481654

IUPAC(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)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/b18-11+
InChIKeyJCXAOWDGHVRIHE-WOJGMQOQSA-N
MW426.92 g/mol
LogP5.74
Rot. Bonds3

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

(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 58481654) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
PubChem CID58481654
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Name(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)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/b18-11+
InChIKeyJCXAOWDGHVRIHE-WOJGMQOQSA-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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Related Compounds

(4-Chloro-2-fluorophenyl)-(3,4-diethylphenyl)methanone
CID 22116378
4-(4'-Chloro-4-ethyl-2'-fluorobiphenyl-3-yl)-2,2,6,6-tetramethyl-pyran-3,5-dione
CID 53235547
2-[5-(3-Chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079328
(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione
CID 58481482
(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481491
(4E)-2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481526
(4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481554
(1S,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509638
[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate
CID 58509685
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509702
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509716
(1S,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509757

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The IUPAC name of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (CID 58481654) is (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The canonical SMILES for (4E)-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)C/C(=C\C2CCOCC2)C1=O.
What is the InChIKey of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The InChIKey is JCXAOWDGHVRIHE-WOJGMQOQSA-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/b18-11+.
What are the key properties of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
(4E)-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 (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 58481654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).