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

C25H25FO3 — CID 91156561

IUPAC2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)C=C(CC2CCOCC2)C1=O
InChIInChI=1S/C25H25FO3/c1-15-11-19(18-3-5-21(26)6-4-18)12-16(2)23(15)24-22(27)14-20(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,14,17,24H,7-10,13H2,1-2H3
InChIKeyXXKNMGZPTMNBQP-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.09
Rot. Bonds4

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

2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione (PubChem CID 91156561) has the molecular formula C25H25FO3 and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
PubChem CID91156561
Molecular FormulaC25H25FO3
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Name2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)C=C(CC2CCOCC2)C1=O
InChIInChI=1S/C25H25FO3/c1-15-11-19(18-3-5-21(26)6-4-18)12-16(2)23(15)24-22(27)14-20(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,14,17,24H,7-10,13H2,1-2H3
InChIKeyXXKNMGZPTMNBQP-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.09
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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Related Compounds

3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
1-(2',4'-Difluoro-2-methyl-[1,1'-biphenyl]-4-yl)-6-hydroxyhexan-1-one
CID 49865993
1-(4-Ethylphenyl)-3-(oxan-4-yl)propane-1,3-dione
CID 44436684
1-[4-(2,4-Difluorophenyl)-2-methylphenyl]-6-hydroxyhexan-1-one
CID 49865992
isopentyl (5-oxo-5H-dibenzo[a,d]cyclohepten-2-yl)propionate
CID 12398838
2-Naphthalenyl(tetrahydro-2H-pyran-4-yl)methanone
CID 63936878
Ethyl 6-(4-fluorophenyl)-4-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 2732993
Ethyl 6-(4-ethylphenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4141806
Ethyl 4-(4-fluorophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 5156916
1-[4-(4-Fluoro-2-methylphenyl)phenyl]-6-hydroxyhexan-1-one
CID 49865989
ethyl (2R,3R)-2-(2-fluorobenzoyl)-3-phenylpent-4-enoate
CID 134955990
1-[2-[1-(4-Fluorophenyl)ethyl]-4-methylphenyl]ethanone
CID 135057434

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione (CID 91156561) is 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)C=C(CC2CCOCC2)C1=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The InChIKey is XXKNMGZPTMNBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO3/c1-15-11-19(18-3-5-21(26)6-4-18)12-16(2)23(15)24-22(27)14-20(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,14,17,24H,7-10,13H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione has a molecular weight of 392.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 91156561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).