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

C25H24ClFO3 — CID 90715254

IUPAC2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)C=C(CC2CCOCC2)C1=O
InChIInChI=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/h3-4,9-10,12-13,16,24H,5-8,11H2,1-2H3
InChIKeyWUQQAFPRVCCCRY-UHFFFAOYSA-N
MW426.92 g/mol
LogP5.74
Rot. Bonds4

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

2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione (PubChem CID 90715254) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
PubChem CID90715254
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)C=C(CC2CCOCC2)C1=O
InChIInChI=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/h3-4,9-10,12-13,16,24H,5-8,11H2,1-2H3
InChIKeyWUQQAFPRVCCCRY-UHFFFAOYSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

Ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4184867
Ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate
CID 22262223
4-(4'-Chloro-4-ethyl-2'-fluorobiphenyl-3-yl)-2,2,6,6-tetramethyl-pyran-3,5-dione
CID 53235547
1-[4-(3-Chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one
CID 58059477
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-[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
(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481654
2-[5-(5-Chloro-2,4-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502793
(1S,5R)-3-[5-(3-chloro-5-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509639
(1S,5R)-3-[5-(3-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509643

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione (CID 90715254) is 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione is Cc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)C=C(CC2CCOCC2)C1=O.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The InChIKey is WUQQAFPRVCCCRY-UHFFFAOYSA-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/h3-4,9-10,12-13,16,24H,5-8,11H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione has a molecular weight of 426.92 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 90715254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).